Vibrational Frequencies calculated at MP2/LANL2DZ
| 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' |
3258 |
3138 |
7.59 |
|
|
|
| 2 |
A' |
3141 |
3025 |
10.19 |
|
|
|
| 3 |
A' |
2274 |
2190 |
115.92 |
|
|
|
| 4 |
A' |
1498 |
1442 |
2.30 |
|
|
|
| 5 |
A' |
1081 |
1042 |
37.33 |
|
|
|
| 6 |
A' |
934 |
900 |
5.99 |
|
|
|
| 7 |
A' |
800 |
771 |
0.80 |
|
|
|
| 8 |
A" |
962 |
926 |
101.07 |
|
|
|
| 9 |
A" |
868 |
836 |
25.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7407.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7134.5 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.