Vibrational Frequencies calculated at MP2/CEP-31G*
| 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' |
3791 |
3599 |
74.46 |
|
|
|
| 2 |
A' |
3310 |
3143 |
9.94 |
|
|
|
| 3 |
A' |
3170 |
3009 |
8.61 |
|
|
|
| 4 |
A' |
1662 |
1578 |
2.23 |
|
|
|
| 5 |
A' |
1454 |
1381 |
13.83 |
|
|
|
| 6 |
A' |
1345 |
1277 |
85.68 |
|
|
|
| 7 |
A' |
1173 |
1114 |
6.24 |
|
|
|
| 8 |
A' |
923 |
876 |
93.72 |
|
|
|
| 9 |
A' |
518 |
491 |
7.61 |
|
|
|
| 10 |
A" |
929 |
882 |
58.03 |
|
|
|
| 11 |
A" |
789 |
749 |
7.81 |
|
|
|
| 12 |
A" |
418 |
397 |
158.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9740.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9247.5 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.