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 |
A |
3884 |
3710 |
47.52 |
|
|
|
| 2 |
A |
3307 |
3159 |
15.68 |
|
|
|
| 3 |
A |
3164 |
3023 |
22.70 |
|
|
|
| 4 |
A |
1526 |
1458 |
12.12 |
|
|
|
| 5 |
A |
1394 |
1332 |
26.28 |
|
|
|
| 6 |
A |
1208 |
1154 |
92.03 |
|
|
|
| 7 |
A |
1084 |
1036 |
51.52 |
|
|
|
| 8 |
A |
713 |
681 |
51.92 |
|
|
|
| 9 |
A |
444 |
425 |
99.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8362.2 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7988.4 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.