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 |
3245 |
3145 |
9.63 |
|
|
|
| 2 |
A1 |
1768 |
1714 |
14.78 |
|
|
|
| 3 |
A1 |
1341 |
1299 |
6.92 |
|
|
|
| 4 |
A1 |
995 |
964 |
42.04 |
|
|
|
| 5 |
A1 |
228 |
221 |
2.99 |
|
|
|
| 6 |
A2 |
921 |
893 |
0.00 |
|
|
|
| 7 |
A2 |
498 |
483 |
0.00 |
|
|
|
| 8 |
B1 |
823 |
798 |
26.47 |
|
|
|
| 9 |
B2 |
3215 |
3116 |
0.05 |
|
|
|
| 10 |
B2 |
1464 |
1419 |
10.28 |
|
|
|
| 11 |
B2 |
1138 |
1103 |
55.84 |
|
|
|
| 12 |
B2 |
747 |
724 |
21.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8191.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7939.2 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.