Vibrational Frequencies calculated at QCISD/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 |
3059 |
2913 |
20.26 |
|
|
|
| 2 |
A1 |
1237 |
1178 |
11.10 |
|
|
|
| 3 |
A1 |
508 |
483 |
6.38 |
|
|
|
| 4 |
E |
3148 |
2998 |
15.65 |
|
|
|
| 4 |
E |
3148 |
2998 |
15.65 |
|
|
|
| 5 |
E |
1480 |
1410 |
4.28 |
|
|
|
| 5 |
E |
1480 |
1410 |
4.28 |
|
|
|
| 6 |
E |
631 |
601 |
2.21 |
|
|
|
| 6 |
E |
631 |
601 |
2.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7660.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7295.4 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.