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 |
A |
3869 |
3712 |
48.83 |
|
|
|
| 2 |
A |
3279 |
3146 |
22.01 |
|
|
|
| 3 |
A |
3138 |
3011 |
23.94 |
|
|
|
| 4 |
A |
1497 |
1437 |
13.41 |
|
|
|
| 5 |
A |
1394 |
1338 |
31.70 |
|
|
|
| 6 |
A |
1221 |
1171 |
83.96 |
|
|
|
| 7 |
A |
1070 |
1026 |
41.00 |
|
|
|
| 8 |
A |
709 |
680 |
47.70 |
|
|
|
| 9 |
A |
451 |
432 |
89.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8313.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7976.2 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.