Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
| 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 |
3421 |
3293 |
0.60 |
|
|
|
| 2 |
A1 |
1646 |
1584 |
47.11 |
|
|
|
| 3 |
A1 |
1439 |
1385 |
24.46 |
|
|
|
| 4 |
B1 |
716 |
689 |
161.20 |
|
|
|
| 5 |
B2 |
3495 |
3364 |
14.65 |
|
|
|
| 6 |
B2 |
1036 |
997 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5876.4 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5655.4 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.