Vibrational Frequencies calculated at QCISD/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 |
3415 |
3262 |
0.19 |
|
|
|
| 2 |
A1 |
1660 |
1585 |
38.95 |
|
|
|
| 3 |
A1 |
1444 |
1379 |
22.85 |
|
|
|
| 4 |
B1 |
737 |
704 |
192.31 |
|
|
|
| 5 |
B2 |
3484 |
3328 |
5.52 |
|
|
|
| 6 |
B2 |
1047 |
1000 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5892.8 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5629.4 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.