Vibrational Frequencies calculated at CID/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' |
3319 |
3067 |
0.99 |
|
|
|
| 2 |
A' |
3278 |
3028 |
3.72 |
|
|
|
| 3 |
A' |
3175 |
2934 |
2.54 |
|
|
|
| 4 |
A' |
1761 |
1627 |
1.40 |
|
|
|
| 5 |
A' |
1427 |
1319 |
8.02 |
|
|
|
| 6 |
A' |
1110 |
1026 |
10.63 |
|
|
|
| 7 |
A' |
758 |
701 |
17.53 |
|
|
|
| 8 |
A" |
1025 |
947 |
71.96 |
|
|
|
| 9 |
A" |
946 |
874 |
13.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8399.2 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 7760.8 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.