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 |
A' |
3634 |
3505 |
28.68 |
|
|
|
| 2 |
A' |
3495 |
3371 |
0.31 |
|
|
|
| 3 |
A' |
2936 |
2832 |
111.89 |
|
|
|
| 4 |
A' |
1713 |
1652 |
31.28 |
|
|
|
| 5 |
A' |
1440 |
1388 |
27.51 |
|
|
|
| 6 |
A' |
1406 |
1356 |
16.29 |
|
|
|
| 7 |
A' |
1079 |
1041 |
16.34 |
|
|
|
| 8 |
A" |
1150 |
1110 |
11.48 |
|
|
|
| 9 |
A" |
796 |
768 |
158.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8824.5 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 8511.2 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.