Vibrational Frequencies calculated at QCISD/cc-pVDZ
| 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 |
3230 |
3099 |
14.99 |
|
|
|
| 2 |
A1 |
2159 |
2071 |
404.94 |
|
|
|
| 3 |
A1 |
1449 |
1390 |
30.44 |
|
|
|
| 4 |
A1 |
1208 |
1159 |
1.30 |
|
|
|
| 5 |
B1 |
574 |
550 |
4.30 |
|
|
|
| 6 |
B1 |
350 |
336 |
135.76 |
|
|
|
| 7 |
B2 |
3371 |
3234 |
1.35 |
|
|
|
| 8 |
B2 |
1120 |
1075 |
2.72 |
|
|
|
| 9 |
B2 |
405 |
389 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6933.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6651.5 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.