Vibrational Frequencies calculated at CCD/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 |
3754 |
3559 |
52.50 |
|
|
|
| 2 |
A |
3563 |
3377 |
25.31 |
|
|
|
| 3 |
A |
1692 |
1604 |
115.46 |
|
|
|
| 4 |
A |
1643 |
1557 |
118.20 |
|
|
|
| 5 |
A |
1286 |
1220 |
95.41 |
|
|
|
| 6 |
A |
1112 |
1054 |
112.17 |
|
|
|
| 7 |
A |
691 |
655 |
7.50 |
|
|
|
| 8 |
A |
622 |
589 |
9.67 |
|
|
|
| 9 |
A |
417 |
395 |
340.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7390.0 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7005.7 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.