Vibrational Frequencies calculated at MP2/TZVP
| 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' |
3219 |
3051 |
6.66 |
|
|
|
| 2 |
A' |
3207 |
3040 |
0.22 |
|
|
|
| 3 |
A' |
2054 |
1947 |
427.57 |
|
|
|
| 4 |
A' |
1508 |
1429 |
5.42 |
|
|
|
| 5 |
A' |
1217 |
1154 |
8.82 |
|
|
|
| 6 |
A' |
762 |
722 |
650.66 |
|
|
|
| 7 |
A' |
549 |
521 |
151.34 |
|
|
|
| 8 |
A' |
478 |
453 |
21.49 |
|
|
|
| 9 |
A" |
3343 |
3169 |
0.36 |
|
|
|
| 10 |
A" |
1150 |
1091 |
6.25 |
|
|
|
| 11 |
A" |
971 |
920 |
9.82 |
|
|
|
| 12 |
A" |
372 |
352 |
4.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9414.3 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8923.8 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.