Vibrational Frequencies calculated at CCSD/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 |
3327 |
3132 |
45.30 |
|
|
|
| 2 |
A1 |
1545 |
1454 |
8.89 |
|
|
|
| 3 |
A1 |
971 |
914 |
28.21 |
|
|
|
| 4 |
E |
3378 |
3180 |
0.88 |
|
|
|
| 4 |
E |
3378 |
3180 |
0.88 |
|
|
|
| 5 |
E |
1691 |
1592 |
14.67 |
|
|
|
| 5 |
E |
1691 |
1592 |
14.67 |
|
|
|
| 6 |
E |
1153 |
1085 |
16.36 |
|
|
|
| 6 |
E |
1153 |
1085 |
16.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9143.7 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8606.1 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.