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 |
2902 |
2764 |
302.64 |
|
|
|
| 2 |
A1 |
1545 |
1471 |
155.71 |
|
|
|
| 3 |
A1 |
1228 |
1169 |
288.80 |
|
|
|
| 4 |
A1 |
488 |
465 |
31.33 |
|
|
|
| 5 |
E |
2921 |
2782 |
150.44 |
|
|
|
| 5 |
E |
2921 |
2782 |
150.44 |
|
|
|
| 6 |
E |
1548 |
1474 |
4.30 |
|
|
|
| 6 |
E |
1548 |
1474 |
4.30 |
|
|
|
| 7 |
E |
1209 |
1151 |
2.72 |
|
|
|
| 7 |
E |
1209 |
1151 |
2.72 |
|
|
|
| 8 |
E |
100 |
95 |
32.86 |
|
|
|
| 8 |
E |
100 |
95 |
32.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8858.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8436.0 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.