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Jobe typeÑ¡µÄÊÇopt+freq
Method Ñ¡µÄÊÇDFT£¬B3LYP
Basic set Ñ¡µÄÊÇ6-31G
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1.        ÒÒÍé
Full mass-weighted force constant matrix:
Low frequencies ---  -35.8182  -22.8868   -0.0004    0.0006    0.0009   15.0350
Low frequencies ---  304.5519  855.8139  857.0503
µÚÒ»¸ölow frequenciesµÄ-35.8182Ϊ¸ºÖµ£¬ÕâÊDz»ÊÇËùνµÄÐ鯵Ĩ£¿ÕâÊDz»ÊÇ˵Ã÷ÓÅ»¯µÄ¹¹ÐͲ»¹»ºÃÄØ£¿ÕâÑùµÃµ½µÄƵÂʼÆËã½á¹û£¨ÈçÈÈÁ¦Ñ§ÐÔÖʵÄìØµÈ£©¿ÉÐŶȸßÂð£¿
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
Total                   49.634              9.880             57.941
Electronic               0.000              0.000              0.000
Translational            0.889              2.981             36.134
Rotational               0.889              2.981             19.864
Vibrational             47.856              3.918              1.944
Vibration  1             0.695              1.665              1.392
2£®ÒÒÏ©
Full mass-weighted force constant matrix:
Low frequencies ---  -66.0657  -20.7441  -18.9070   -0.0006   -0.0006    0.0004
Low frequencies ---  857.8455  999.2712 1002.8538
3£®ÒÒȲ
Full mass-weighted force constant matrix:
Low frequencies ---   -9.0823   -9.0823   -0.0009    0.0010    0.0010  652.1410
Low frequencies ---  652.1410  787.1297  787.1297
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