Vibrational Frequencies calculated at CCD/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 |
A1 |
2325 |
2325 |
56.49 |
|
|
|
2 |
A1 |
1007 |
1007 |
132.55 |
|
|
|
3 |
A1 |
884 |
884 |
74.35 |
|
|
|
4 |
A1 |
325 |
325 |
19.30 |
|
|
|
5 |
A2 |
754 |
754 |
0.00 |
|
|
|
6 |
B1 |
2332 |
2332 |
140.67 |
|
|
|
7 |
B1 |
729 |
729 |
138.74 |
|
|
|
8 |
B2 |
998 |
998 |
314.01 |
|
|
|
9 |
B2 |
922 |
922 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5138.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5138.0 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.