Vibrational Frequencies calculated at QCISD(T)/6-31G*
| 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 |
3155 |
3027 |
|
|
|
|
| 2 |
A1 |
2848 |
2732 |
|
|
|
|
| 3 |
A1 |
1512 |
1451 |
|
|
|
|
| 4 |
A1 |
1305 |
1252 |
|
|
|
|
| 5 |
B1 |
720 |
691 |
|
|
|
|
| 6 |
B1 |
522 |
500 |
|
|
|
|
| 7 |
B2 |
3227 |
3095 |
|
|
|
|
| 8 |
B2 |
919 |
882 |
|
|
|
|
| 9 |
B2 |
423 |
406 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7315.7 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 7018.0 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.