Vibrational Frequencies calculated at QCISD/cc-pV(T+d)Z
| 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 |
2701 |
2579 |
1.18 |
|
|
|
| 2 |
A |
913 |
872 |
0.39 |
|
|
|
| 3 |
A |
530 |
506 |
0.00 |
|
|
|
| 4 |
A |
443 |
423 |
13.21 |
|
|
|
| 5 |
B |
2703 |
2581 |
3.38 |
|
|
|
| 6 |
B |
913 |
872 |
5.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4101.7 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 3915.9 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.