Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
3118 |
3043 |
2.48 |
|
|
|
| 2 |
A' |
3102 |
3027 |
2.20 |
|
|
|
| 3 |
A' |
1950 |
1904 |
415.13 |
|
|
|
| 4 |
A' |
1482 |
1447 |
9.70 |
|
|
|
| 5 |
A' |
1127 |
1100 |
13.26 |
|
|
|
| 6 |
A' |
748 |
730 |
734.53 |
|
|
|
| 7 |
A' |
533 |
520 |
249.84 |
|
|
|
| 8 |
A' |
446 |
435 |
6.60 |
|
|
|
| 9 |
A" |
3260 |
3182 |
7.08 |
|
|
|
| 10 |
A" |
1159 |
1131 |
5.93 |
|
|
|
| 11 |
A" |
941 |
918 |
14.32 |
|
|
|
| 12 |
A" |
357 |
349 |
8.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9111.1 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8892.4 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.