Vibrational Frequencies calculated at CID/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 |
3172 |
2967 |
10.43 |
|
|
|
| 2 |
A1 |
1576 |
1474 |
1.83 |
|
|
|
| 3 |
A1 |
1058 |
989 |
0.80 |
|
|
|
| 4 |
B1 |
1046 |
978 |
79.18 |
|
|
|
| 5 |
B2 |
3271 |
3059 |
10.43 |
|
|
|
| 6 |
B2 |
1074 |
1004 |
5.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5598.3 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5235.6 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.