Vibrational Frequencies calculated at CCSD/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 |
A1 |
3420 |
3264 |
0.36 |
|
|
|
| 2 |
A1 |
1662 |
1587 |
41.51 |
|
|
|
| 3 |
A1 |
1453 |
1387 |
23.81 |
|
|
|
| 4 |
B1 |
740 |
706 |
193.10 |
|
|
|
| 5 |
B2 |
3490 |
3330 |
6.19 |
|
|
|
| 6 |
B2 |
1049 |
1002 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5906.8 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5637.4 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.