Vibrational Frequencies calculated at CID/cc-pVTZ
| 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' |
3378 |
3130 |
1.53 |
|
|
|
| 2 |
A' |
3321 |
3077 |
5.97 |
|
|
|
| 3 |
A' |
3276 |
3035 |
1.20 |
|
|
|
| 4 |
A' |
1806 |
1673 |
110.94 |
|
|
|
| 5 |
A' |
1481 |
1372 |
6.16 |
|
|
|
| 6 |
A' |
1392 |
1289 |
1.87 |
|
|
|
| 7 |
A' |
1241 |
1150 |
104.64 |
|
|
|
| 8 |
A' |
990 |
917 |
36.31 |
|
|
|
| 9 |
A' |
505 |
468 |
4.67 |
|
|
|
| 10 |
A" |
1028 |
952 |
26.50 |
|
|
|
| 11 |
A" |
958 |
888 |
57.51 |
|
|
|
| 12 |
A" |
771 |
714 |
1.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10073.3 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 9332.9 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.