Vibrational Frequencies calculated at QCISD/cc-pV(D+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 |
2711 |
2711 |
6.24 |
|
|
|
2 |
A |
912 |
912 |
0.38 |
|
|
|
3 |
A |
514 |
514 |
0.07 |
|
|
|
4 |
A |
436 |
436 |
14.92 |
|
|
|
5 |
B |
2714 |
2714 |
10.61 |
|
|
|
6 |
B |
917 |
917 |
5.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4101.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4101.6 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.