Vibrational Frequencies calculated at HF/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 |
3318 |
3127 |
1.31 |
|
|
|
| 2 |
A1 |
2975 |
2803 |
34.49 |
|
|
|
| 3 |
A1 |
1636 |
1542 |
50.97 |
|
|
|
| 4 |
A1 |
1402 |
1321 |
0.00 |
|
|
|
| 5 |
B1 |
864 |
814 |
94.56 |
|
|
|
| 6 |
B1 |
734 |
691 |
0.29 |
|
|
|
| 7 |
B2 |
3384 |
3188 |
0.68 |
|
|
|
| 8 |
B2 |
989 |
932 |
66.42 |
|
|
|
| 9 |
B2 |
509 |
480 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7905.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7448.2 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.