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psfan

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1
......
Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --  ******************************
           X           -0.63083   0.77592   0.00013
           Y            0.76127   0.61889   0.19350
           Z           -0.15006  -0.12216   0.98110
This molecule is an asymmetric top.
Rotational symmetry number  1.
.........
2
........
Frequencies --  3223.7438              3231.3121              3240.8227
Red. masses --     1.0951                 1.0922                 1.0919
Frc consts  --     6.7056                 6.7193                 6.7568
IR Inten    --     5.6096                15.5071                13.3423
.......

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psfan

Ìú³æ (ÕýʽдÊÖ)

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5Â¥2009-09-15 15:12:18
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majun04

ľ³æ (ÖøÃûдÊÖ)

majun

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psfan(½ð±Ò+3,VIP+0):лл£¬ÇëÔٰ￴һϸúÌùµÄÎÊÌâ¡£ 9-15 08:30
erylingjet(½ð±Ò+1,VIP+0):¸Ðл½»Á÷ 9-18 21:51
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Full mass-weighted force constant matrix:
ÔÚÕâ¸öµØ·½ÓÐ Low frequencies£º
È»ºóÏÂÃæ¸ø³öÁ˾ßÌåµÄ×ø±ê£¬¿´Õâ¸öÊýÖµ£º Frequencies
ÀÖ¹Û¡¢Ö´×Å¡¢ÇÚ·Ü
2Â¥2009-09-15 08:23:30
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psfan

Ìú³æ (ÕýʽдÊÖ)

.........
Full mass-weighted force constant matrix:
Low frequencies ---  -10.4082   -5.3410   -0.0010   -0.0007   -0.0006    2.2796
Low frequencies ---   25.3157   27.2767   45.2545
Diagonal vibrational polarizability:
      194.9188367     150.0980083     239.7319922
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
                     1                      2                      3
                     A                      A                      A
Frequencies --    25.0670                27.2383                45.2341
Red. masses --     6.5832                 6.2899                 8.5736
Frc consts  --     0.0024                 0.0027                 0.0103
IR Inten    --     0.0803                 0.0867                 3.4903
Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
.........
ÊÇ25.0670£¬27.2383£¬45.2341ÄÇÐÐÊý¾ÝÂð£¿ÁíÍ⣬ÀàËÆÕâÑùº¬ÓÐFrequenciesÐеÄÈýÁÐÊý¾ÝÓкܶ࣬Öð½¥Ôö´ó£¬ÊÇÿһ¸öFrequencies¶¼Ã»ÓиºÖµ²ÅËãÿÐ鯵»¹ÊÇÖ»ÒªÊÇ×îºóÒ»¸öû¸ºÖµ¼´¿É£¿
3Â¥2009-09-15 08:29:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dummy1

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
yjcmwgk(½ð±Ò+1,VIP+0): 9-15 14:17
Õâ»°Îʵ쬷Ö×Ó¹âÆ×¿ÎÉϲ»Êǽ²ÁËÈçºÎ¼ÆËã·Ö×ÓÕñ¶¯µÄ¸öÊýÂð£¿gaussianËãµÄÊǶÔÓ¦ÓÚÿ¸öÕñ¶¯µÄƵÂÊ¡£¶àÔ­×Ó·Ö×Óµ±È»²»Ö»ÊÇÒ»¸öÁ˰¡¡£Ö»ÒªÊÇÆäÖк¬ÓиºµÄ£¬¾Í˵Ã÷²»ÊÇÄÜÁ¿Îȶ¨µã¡£lz¶ÔÓÚhessian¾ØÕóµÄÎïÀíº¬ÒåûÓиãÇå³þ°¡¡£
ÒýÓûØÌû:
Originally posted by psfan at 2009-9-15 08:29:
.........
Full mass-weighted force constant matrix:
Low frequencies ---  -10.4082   -5.3410   -0.0010   -0.0007   -0.0006    2.2796
Low frequencies ---   25.3157   27.2767   45.2545
Diagonal ...

4Â¥2009-09-15 13:56:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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