Vibrational Frequencies calculated at QCISD/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3029 |
2900 |
39.77 |
|
|
|
| 2 |
A |
2999 |
2871 |
34.51 |
|
|
|
| 3 |
A |
2954 |
2828 |
2.31 |
|
|
|
| 4 |
A |
1549 |
1483 |
4.85 |
|
|
|
| 5 |
A |
1430 |
1369 |
14.67 |
|
|
|
| 6 |
A |
1133 |
1084 |
9.84 |
|
|
|
| 7 |
A |
1112 |
1065 |
3.48 |
|
|
|
| 8 |
A |
999 |
956 |
2.55 |
|
|
|
| 9 |
A |
638 |
611 |
91.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7921.0 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7583.6 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.