Vibrational Frequencies calculated at CCD/aug-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 |
3110 |
2999 |
24.09 |
|
|
|
| 2 |
A1 |
1510 |
1457 |
2.30 |
|
|
|
| 3 |
A1 |
1114 |
1074 |
3.26 |
|
|
|
| 4 |
B1 |
1023 |
986 |
44.13 |
|
|
|
| 5 |
B2 |
3204 |
3091 |
4.43 |
|
|
|
| 6 |
B2 |
1017 |
981 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5489.1 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 5294.3 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.