Vibrational Frequencies calculated at QCISD/6-311+G(3df,2p)
| 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 |
3127 |
2982 |
13.99 |
|
|
|
| 2 |
A1 |
1484 |
1416 |
2.44 |
|
|
|
| 3 |
A1 |
888 |
847 |
3.70 |
|
|
|
| 4 |
B1 |
957 |
913 |
49.04 |
|
|
|
| 5 |
B2 |
3227 |
3077 |
0.19 |
|
|
|
| 6 |
B2 |
938 |
895 |
3.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5310.6 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5064.8 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.