Vibrational Frequencies calculated at CID/daug-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 |
3187 |
3187 |
39.04 |
|
|
|
| 2 |
A1 |
1572 |
1572 |
0.72 |
|
|
|
| 3 |
A1 |
1154 |
1154 |
109.02 |
|
|
|
| 4 |
A1 |
538 |
538 |
5.86 |
|
|
|
| 5 |
A2 |
1312 |
1312 |
0.00 |
|
|
|
| 6 |
B1 |
3268 |
3268 |
27.56 |
|
|
|
| 7 |
B1 |
1213 |
1213 |
19.20 |
|
|
|
| 8 |
B2 |
1501 |
1501 |
17.30 |
|
|
|
| 9 |
B2 |
1150 |
1150 |
258.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7447.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7447.0 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.