Vibrational Frequencies calculated at CBS-Q
| 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' |
3462 |
3462 |
0.13 |
|
|
|
| 2 |
A' |
3359 |
3359 |
2.63 |
|
|
|
| 3 |
A' |
1899 |
1899 |
176.78 |
|
|
|
| 4 |
A' |
1536 |
1536 |
6.31 |
|
|
|
| 5 |
A' |
1327 |
1327 |
217.23 |
|
|
|
| 6 |
A' |
1052 |
1052 |
47.00 |
|
|
|
| 7 |
A' |
757 |
757 |
54.95 |
|
|
|
| 8 |
A' |
467 |
467 |
2.08 |
|
|
|
| 9 |
A' |
400 |
400 |
0.14 |
|
|
|
| 10 |
A" |
1003 |
1003 |
69.14 |
|
|
|
| 11 |
A" |
805 |
805 |
0.83 |
|
|
|
| 12 |
A" |
591 |
591 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8329.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8329.7 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.