Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3502 |
3394 |
31.04 |
|
|
|
2 |
A' |
3214 |
3115 |
11.16 |
|
|
|
3 |
A' |
2084 |
2020 |
331.84 |
|
|
|
4 |
A' |
1429 |
1385 |
3.49 |
|
|
|
5 |
A' |
1136 |
1101 |
14.38 |
|
|
|
6 |
A' |
1013 |
982 |
206.01 |
|
|
|
7 |
A' |
688 |
667 |
88.65 |
|
|
|
8 |
A' |
464 |
450 |
22.78 |
|
|
|
9 |
A" |
3326 |
3223 |
1.52 |
|
|
|
10 |
A" |
988 |
958 |
1.02 |
|
|
|
11 |
A" |
894 |
867 |
48.57 |
|
|
|
12 |
A" |
405 |
392 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9571.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9276.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.