Vibrational Frequencies calculated at QCISD/6-31+G**
| 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 |
3332 |
3150 |
5.90 |
|
|
|
| 2 |
A1 |
1797 |
1699 |
50.82 |
|
|
|
| 3 |
A1 |
1299 |
1228 |
31.45 |
|
|
|
| 4 |
A1 |
1024 |
968 |
73.37 |
|
|
|
| 5 |
A1 |
237 |
224 |
2.43 |
|
|
|
| 6 |
A2 |
836 |
790 |
0.00 |
|
|
|
| 7 |
A2 |
489 |
462 |
0.00 |
|
|
|
| 8 |
B1 |
782 |
739 |
47.55 |
|
|
|
| 9 |
B2 |
3309 |
3128 |
4.40 |
|
|
|
| 10 |
B2 |
1420 |
1342 |
32.55 |
|
|
|
| 11 |
B2 |
1145 |
1083 |
112.48 |
|
|
|
| 12 |
B2 |
763 |
721 |
30.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8215.0 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 7766.5 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.