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mika

金虫 (正式写手)

纳米宝贝

应助: 6 (幼儿园)
金币: 992.4
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帖子: 400
在线: 120.9小时
虫号: 836617
注册: 2009-08-29
性别: MM
专业: 凝聚态物性 II ：电子结构

[求助] Dmol3频率分析

hi，请教大家一个问题，我用dmol3算了一个分子的频率，在outmol文件里面提到该分子有一个虚频，而我用tools里面的vibrational analysis分析后，发现里面没有虚频，但是intensity全部都是0，请问是什么原因呢？谢谢大家。
Zero point vibrational energy:    11.399 au

STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K  AND    1.00 ATM

This Molecule has  1 Imaginary Frequencies
Zero point vibrational energy:    167.541 kcal/mol

Atom 1 Element C  Has Mass 12.01100
Atom 2 Element C  Has Mass 12.01100
Atom 3 Element C  Has Mass 12.01100
Atom 4 Element C  Has Mass 12.01100
Atom 5 Element C  Has Mass 12.01100
Atom 6 Element C  Has Mass 12.01100
Atom 7 Element C  Has Mass 12.01100
Atom 8 Element C  Has Mass 12.01100
Atom 9 Element C  Has Mass 12.01100
Atom 10 Element C  Has Mass 12.01100
Atom 11 Element C  Has Mass 12.01100
Atom 12 Element C  Has Mass 12.01100
Atom 13 Element C  Has Mass 12.01100
Atom 14 Element C  Has Mass 12.01100
Atom 15 Element C  Has Mass 12.01100
Atom 16 Element O  Has Mass 15.99940
Atom 17 Element O  Has Mass 15.99940
Atom 18 Element H  Has Mass 1.00790
Atom 19 Element H  Has Mass 1.00790
Atom 20 Element H  Has Mass 1.00790
Atom 21 Element H  Has Mass 1.00790
Atom 22 Element H  Has Mass 1.00790
Atom 23 Element H  Has Mass 1.00790
Atom 24 Element H  Has Mass 1.00790
Atom 25 Element H  Has Mass 1.00790
Atom 26 Element H  Has Mass 1.00790
Atom 27 Element H  Has Mass 1.00790
Atom 28 Element H  Has Mass 1.00790
Atom 29 Element H  Has Mass 1.00790
Atom 30 Element H  Has Mass 1.00790
Atom 31 Element H  Has Mass 1.00790
Atom 32 Element H  Has Mass 1.00790
Atom 33 Element H  Has Mass 1.00790
Molecular Mass: 228.290200 amu
Principal axes and moments of inertia in atomic units:
                           1             2             3
Eigenvalues --       2102.56083    6694.70251    7564.51960
      X                -0.05549       0.64873    -0.75899
      Y                -0.98442    -0.16256    -0.06697
      Z                -0.16683       0.74345       0.64765
Rotational Symmetry Number is 1
The Molecule is an Asymmetric Top
Symmetry Point Group c1

1.png

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