Vibrational Frequencies calculated at CCSD=FULL/TZVP
| 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' |
3886 |
3682 |
34.36 |
|
|
|
| 2 |
A' |
3490 |
3306 |
1.30 |
|
|
|
| 3 |
A' |
1685 |
1596 |
18.53 |
|
|
|
| 4 |
A' |
1426 |
1351 |
29.67 |
|
|
|
| 5 |
A' |
1175 |
1114 |
128.75 |
|
|
|
| 6 |
A' |
977 |
925 |
12.16 |
|
|
|
| 7 |
A" |
3578 |
3391 |
0.09 |
|
|
|
| 8 |
A" |
1344 |
1274 |
0.06 |
|
|
|
| 9 |
A" |
442 |
419 |
200.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9001.2 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8528.6 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.