Vibrational Frequencies calculated at CISD/3-21G*
| 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 |
3169 |
2961 |
2.02 |
|
|
|
| 2 |
A1 |
2361 |
2206 |
33.40 |
|
|
|
| 3 |
A1 |
1500 |
1402 |
3.84 |
|
|
|
| 4 |
A1 |
1027 |
960 |
19.97 |
|
|
|
| 5 |
A1 |
968 |
905 |
38.58 |
|
|
|
| 6 |
A2 |
759 |
709 |
0.00 |
|
|
|
| 7 |
B1 |
857 |
801 |
51.92 |
|
|
|
| 8 |
B1 |
461 |
431 |
25.34 |
|
|
|
| 9 |
B2 |
3252 |
3038 |
1.30 |
|
|
|
| 10 |
B2 |
2380 |
2224 |
99.21 |
|
|
|
| 11 |
B2 |
886 |
828 |
78.30 |
|
|
|
| 12 |
B2 |
508 |
475 |
7.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9063.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8469.1 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.