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' |
3228 |
3151 |
9.92 |
|
|
|
| 2 |
A' |
3192 |
3116 |
5.80 |
|
|
|
| 3 |
A' |
3108 |
3033 |
1.12 |
|
|
|
| 4 |
A' |
1594 |
1555 |
44.45 |
|
|
|
| 5 |
A' |
1417 |
1383 |
14.72 |
|
|
|
| 6 |
A' |
1304 |
1273 |
15.90 |
|
|
|
| 7 |
A' |
1045 |
1020 |
17.12 |
|
|
|
| 8 |
A' |
664 |
648 |
28.95 |
|
|
|
| 9 |
A' |
378 |
369 |
0.51 |
|
|
|
| 10 |
A" |
953 |
930 |
77.23 |
|
|
|
| 11 |
A" |
812 |
793 |
33.29 |
|
|
|
| 12 |
A" |
585 |
571 |
9.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9139.9 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8920.5 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.