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 |
3052 |
5.00 |
|
|
|
| 2 |
A' |
1376 |
1304 |
24.03 |
|
|
|
| 3 |
A' |
1110 |
1052 |
206.68 |
|
|
|
| 4 |
A' |
761 |
721 |
43.56 |
|
|
|
| 5 |
A' |
470 |
445 |
1.62 |
|
|
|
| 6 |
A' |
286 |
271 |
0.10 |
|
|
|
| 7 |
A" |
1315 |
1247 |
73.29 |
|
|
|
| 8 |
A" |
837 |
793 |
234.93 |
|
|
|
| 9 |
A" |
378 |
359 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4875.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4621.9 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.