Vibrational Frequencies calculated at CCSD/daug-cc-pVTZ
| 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 |
3100 |
3100 |
37.99 |
|
|
|
| 2 |
A1 |
1571 |
1571 |
0.57 |
|
|
|
| 3 |
A1 |
1151 |
1151 |
101.00 |
|
|
|
| 4 |
A1 |
540 |
540 |
5.51 |
|
|
|
| 5 |
A2 |
1299 |
1299 |
0.00 |
|
|
|
| 6 |
B1 |
3172 |
3172 |
27.57 |
|
|
|
| 7 |
B1 |
1208 |
1208 |
17.94 |
|
|
|
| 8 |
B2 |
1487 |
1487 |
17.04 |
|
|
|
| 9 |
B2 |
1144 |
1144 |
244.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7335.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7335.7 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.