Vibrational Frequencies calculated at QCISD/3-21G*
| 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 |
3069 |
2950 |
38.98 |
|
|
|
| 2 |
A1 |
1623 |
1559 |
5.15 |
|
|
|
| 3 |
A1 |
1089 |
1046 |
69.33 |
|
|
|
| 4 |
A1 |
499 |
479 |
8.55 |
|
|
|
| 5 |
A2 |
1299 |
1248 |
0.00 |
|
|
|
| 6 |
B1 |
3118 |
2996 |
71.46 |
|
|
|
| 7 |
B1 |
1181 |
1135 |
20.64 |
|
|
|
| 8 |
B2 |
1529 |
1470 |
43.29 |
|
|
|
| 9 |
B2 |
1154 |
1110 |
115.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7280.2 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 6997.0 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.