Vibrational Frequencies calculated at CCD/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 |
A |
3911 |
3743 |
66.60 |
|
|
|
| 2 |
A |
3314 |
3171 |
7.66 |
|
|
|
| 3 |
A |
3174 |
3038 |
18.66 |
|
|
|
| 4 |
A |
1515 |
1450 |
12.47 |
|
|
|
| 5 |
A |
1387 |
1328 |
30.79 |
|
|
|
| 6 |
A |
1229 |
1176 |
118.25 |
|
|
|
| 7 |
A |
1074 |
1028 |
44.37 |
|
|
|
| 8 |
A |
594 |
568 |
77.91 |
|
|
|
| 9 |
A |
410 |
393 |
61.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8304.0 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7947.0 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.