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 |
1226 |
1171 |
176.55 |
|
|
|
2 |
A1 |
823 |
786 |
138.75 |
|
|
|
3 |
A1 |
515 |
492 |
36.06 |
|
|
|
4 |
A1 |
362 |
346 |
0.28 |
|
|
|
5 |
A2 |
362 |
345 |
0.00 |
|
|
|
6 |
B1 |
860 |
821 |
263.40 |
|
|
|
7 |
B1 |
509 |
486 |
26.23 |
|
|
|
8 |
B2 |
1477 |
1411 |
293.75 |
|
|
|
9 |
B2 |
519 |
496 |
42.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3325.7 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3177.1 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.