Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
| 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' |
3188 |
3038 |
4.20 |
|
|
|
| 2 |
A' |
3082 |
2936 |
10.08 |
|
|
|
| 3 |
A' |
2454 |
2339 |
54.01 |
|
|
|
| 4 |
A' |
1492 |
1422 |
4.76 |
|
|
|
| 5 |
A' |
1332 |
1269 |
0.11 |
|
|
|
| 6 |
A' |
1133 |
1079 |
17.76 |
|
|
|
| 7 |
A' |
999 |
951 |
35.06 |
|
|
|
| 8 |
A' |
746 |
711 |
1.01 |
|
|
|
| 9 |
A' |
695 |
662 |
9.60 |
|
|
|
| 10 |
A" |
3174 |
3025 |
4.15 |
|
|
|
| 11 |
A" |
2463 |
2347 |
68.70 |
|
|
|
| 12 |
A" |
1499 |
1428 |
5.33 |
|
|
|
| 13 |
A" |
1047 |
998 |
18.04 |
|
|
|
| 14 |
A" |
702 |
669 |
1.23 |
|
|
|
| 15 |
A" |
238 |
227 |
1.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12121.2 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 11550.3 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.