Vibrational Frequencies calculated at QCISD/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 |
3131 |
3009 |
5.69 |
|
|
|
| 2 |
A1 |
1536 |
1476 |
0.07 |
|
|
|
| 3 |
A1 |
681 |
655 |
12.73 |
|
|
|
| 4 |
A1 |
285 |
274 |
0.64 |
|
|
|
| 5 |
A2 |
1231 |
1184 |
0.00 |
|
|
|
| 6 |
B1 |
3202 |
3077 |
0.17 |
|
|
|
| 7 |
B1 |
926 |
890 |
2.14 |
|
|
|
| 8 |
B2 |
1347 |
1294 |
33.39 |
|
|
|
| 9 |
B2 |
712 |
684 |
106.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6525.3 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 6271.5 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.