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 |
A1 |
1989 |
1989 |
275.69 |
|
|
|
| 2 |
A1 |
1144 |
1144 |
246.03 |
|
|
|
| 3 |
A1 |
690 |
690 |
4.79 |
|
|
|
| 4 |
A1 |
473 |
473 |
0.60 |
|
|
|
| 5 |
A1 |
279 |
279 |
0.05 |
|
|
|
| 6 |
A2 |
176 |
176 |
0.00 |
|
|
|
| 7 |
B1 |
732 |
732 |
21.17 |
|
|
|
| 8 |
B1 |
369 |
369 |
0.33 |
|
|
|
| 9 |
B2 |
1502 |
1502 |
162.45 |
|
|
|
| 10 |
B2 |
1090 |
1090 |
128.64 |
|
|
|
| 11 |
B2 |
503 |
503 |
0.73 |
|
|
|
| 12 |
B2 |
205 |
205 |
3.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4575.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4575.9 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.