Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
| 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 |
3105 |
2924 |
41.68 |
|
|
|
| 2 |
A1 |
1586 |
1493 |
2.40 |
|
|
|
| 3 |
A1 |
1178 |
1109 |
93.70 |
|
|
|
| 4 |
A1 |
547 |
515 |
4.94 |
|
|
|
| 5 |
A2 |
1329 |
1251 |
0.00 |
|
|
|
| 6 |
B1 |
3168 |
2983 |
53.15 |
|
|
|
| 7 |
B1 |
1230 |
1158 |
20.89 |
|
|
|
| 8 |
B2 |
1530 |
1441 |
34.63 |
|
|
|
| 9 |
B2 |
1201 |
1130 |
192.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7435.9 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 7001.6 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.