Vibrational Frequencies calculated at CCSD/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 |
3433 |
3231 |
0.95 |
|
|
|
| 2 |
A1 |
1648 |
1551 |
46.47 |
|
|
|
| 3 |
A1 |
1453 |
1367 |
20.01 |
|
|
|
| 4 |
B1 |
732 |
689 |
164.92 |
|
|
|
| 5 |
B2 |
3508 |
3302 |
11.46 |
|
|
|
| 6 |
B2 |
1040 |
979 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5906.9 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 5559.5 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.