Vibrational Frequencies calculated at QCISD/aug-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 |
2700 |
2700 |
0.32 |
|
|
|
2 |
A |
916 |
916 |
0.40 |
|
|
|
3 |
A |
528 |
528 |
0.01 |
|
|
|
4 |
A |
439 |
439 |
12.17 |
|
|
|
5 |
B |
2702 |
2702 |
1.95 |
|
|
|
6 |
B |
916 |
916 |
6.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4100.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4100.0 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.