Vibrational Frequencies calculated at QCISD/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 |
1768 |
1703 |
4.50 |
|
|
|
| 2 |
A1 |
1108 |
1067 |
195.99 |
|
|
|
| 3 |
A1 |
503 |
485 |
0.85 |
|
|
|
| 4 |
A1 |
310 |
298 |
3.19 |
|
|
|
| 5 |
A1 |
161 |
155 |
1.90 |
|
|
|
| 6 |
A2 |
534 |
514 |
0.00 |
|
|
|
| 7 |
A2 |
142 |
137 |
0.00 |
|
|
|
| 8 |
B1 |
322 |
311 |
4.18 |
|
|
|
| 9 |
B2 |
1168 |
1126 |
2.12 |
|
|
|
| 10 |
B2 |
890 |
858 |
123.84 |
|
|
|
| 11 |
B2 |
410 |
395 |
0.02 |
|
|
|
| 12 |
B2 |
379 |
365 |
2.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3846.6 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3706.6 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.