Vibrational Frequencies calculated at CCD/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' |
3280 |
3138 |
1.05 |
|
|
|
| 2 |
A' |
3238 |
3098 |
3.84 |
|
|
|
| 3 |
A' |
3136 |
3000 |
2.55 |
|
|
|
| 4 |
A' |
1788 |
1710 |
1.52 |
|
|
|
| 5 |
A' |
1413 |
1352 |
7.96 |
|
|
|
| 6 |
A' |
1095 |
1048 |
10.74 |
|
|
|
| 7 |
A' |
746 |
714 |
18.11 |
|
|
|
| 8 |
A" |
1026 |
982 |
71.84 |
|
|
|
| 9 |
A" |
947 |
906 |
13.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8334.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7973.6 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.