Vibrational Frequencies calculated at CCSD/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 |
3099 |
2930 |
41.15 |
|
|
|
| 2 |
A1 |
1582 |
1496 |
2.61 |
|
|
|
| 3 |
A1 |
1174 |
1110 |
93.46 |
|
|
|
| 4 |
A1 |
544 |
514 |
4.88 |
|
|
|
| 5 |
A2 |
1317 |
1245 |
0.00 |
|
|
|
| 6 |
B1 |
3164 |
2991 |
52.46 |
|
|
|
| 7 |
B1 |
1225 |
1158 |
20.97 |
|
|
|
| 8 |
B2 |
1528 |
1445 |
34.25 |
|
|
|
| 9 |
B2 |
1192 |
1127 |
192.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7411.9 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 7008.0 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.