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 |
2702 |
2496 |
38.57 |
|
|
|
| 2 |
A1 |
2193 |
2026 |
89.66 |
|
|
|
| 3 |
A1 |
1300 |
1201 |
47.19 |
|
|
|
| 4 |
A1 |
870 |
804 |
19.80 |
|
|
|
| 5 |
A2 |
840 |
776 |
0.00 |
|
|
|
| 6 |
B1 |
2821 |
2606 |
82.31 |
|
|
|
| 7 |
B1 |
1101 |
1017 |
0.77 |
|
|
|
| 8 |
B2 |
2079 |
1920 |
2.45 |
|
|
|
| 9 |
B2 |
796 |
735 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7351.1 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6790.2 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.