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' |
3721 |
3721 |
0.81 |
|
|
|
| 2 |
A' |
3328 |
3328 |
44.51 |
|
|
|
| 3 |
A' |
3230 |
3230 |
41.82 |
|
|
|
| 4 |
A' |
1894 |
1894 |
42.26 |
|
|
|
| 5 |
A' |
1617 |
1617 |
13.12 |
|
|
|
| 6 |
A' |
1495 |
1495 |
47.45 |
|
|
|
| 7 |
A' |
1156 |
1156 |
38.80 |
|
|
|
| 8 |
A" |
1273 |
1273 |
60.85 |
|
|
|
| 9 |
A" |
1212 |
1212 |
11.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9463.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9463.1 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.