Vibrational Frequencies calculated at CID/cc-pCVTZ
| 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 |
3235 |
3235 |
7.21 |
|
|
|
| 2 |
A1 |
1537 |
1537 |
0.01 |
|
|
|
| 3 |
A1 |
759 |
759 |
13.87 |
|
|
|
| 4 |
A1 |
299 |
299 |
0.57 |
|
|
|
| 5 |
A2 |
1238 |
1238 |
0.00 |
|
|
|
| 6 |
B1 |
3312 |
3312 |
0.00 |
|
|
|
| 7 |
B1 |
945 |
945 |
0.96 |
|
|
|
| 8 |
B2 |
1356 |
1356 |
45.52 |
|
|
|
| 9 |
B2 |
828 |
828 |
121.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6754.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6754.1 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.