vibrations¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole control file |
| id | vibrations |
| pattern | \s*\u0024.*vibr.* |
| endPattern | \s*\u0024((?!vibr).)* |
| endPattern3 | ~ |
| repeat | * |
| xml:base | vibrations/vibrations.xml |
Comment
$vibrational normal modes
1 1 0.0620255999 0.0275995122 -0.0021577554 -0.0045023090 -0.0987973762
1 2 -0.0041450350 -0.0423379158 -0.0176741626 0.0223413579 -0.0088204790
1 3 0.0026579412 -0.0028291549 0.0268291327 0.0026526017 0.0014327176
1 4 0.0027270842 -0.0072686360 -0.0002323333 0.0015336638 0.0566300676
1 5 0.0334628967 0.0023545302 0.0032185684 -0.0274030238 0.0012100178
...
$vibrational spectrum
# mode symmetry wave number IR intensity selection rules
# cm**(-1) km/mol IR RAMAN
1 0.00 0.00000 - -
2 0.00 0.00000 - -
3 0.00 0.00000 - -
4 0.00 0.00000 - -
5 0.00 0.00000 - -
6 0.00 0.00000 - -
7 a 36.62 0.50306 YES YES
8 a 40.17 0.08176 YES YES
9 a 41.40 0.13467 YES YES
10 a 43.34 2.45364 YES YES
11 a 48.07 0.70156 YES YES
12 a 64.06 0.75864 YES YES
...
Template definition
<templateList> <xi:include href="vibrations/normal.xml" /> <xi:include href="vibrations/spectrum.xml" />
</templateList>