Vibrational Frequencies calculated at CID/6-31G
| 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' |
3326 |
3111 |
4.44 |
|
|
|
| 2 |
A' |
3215 |
3007 |
4.34 |
|
|
|
| 3 |
A' |
3117 |
2915 |
55.30 |
|
|
|
| 4 |
A' |
1547 |
1447 |
11.25 |
|
|
|
| 5 |
A' |
1492 |
1396 |
7.45 |
|
|
|
| 6 |
A' |
1326 |
1240 |
10.98 |
|
|
|
| 7 |
A' |
1128 |
1055 |
20.93 |
|
|
|
| 8 |
A' |
1038 |
971 |
3.22 |
|
|
|
| 9 |
A' |
524 |
490 |
15.10 |
|
|
|
| 10 |
A" |
1014 |
949 |
0.41 |
|
|
|
| 11 |
A" |
820 |
767 |
52.40 |
|
|
|
| 12 |
A" |
531 |
496 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9539.7 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8921.5 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.