Vibrational Frequencies calculated at CCSD/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 |
3425 |
3274 |
0.85 |
|
|
|
| 2 |
A1 |
1649 |
1576 |
49.56 |
|
|
|
| 3 |
A1 |
1446 |
1383 |
25.08 |
|
|
|
| 4 |
B1 |
720 |
688 |
161.92 |
|
|
|
| 5 |
B2 |
3500 |
3345 |
15.54 |
|
|
|
| 6 |
B2 |
1038 |
993 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5889.4 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5629.1 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.