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 |
A' |
3258 |
3258 |
0.31 |
|
|
|
2 |
A' |
3164 |
3164 |
2.78 |
|
|
|
3 |
A' |
2392 |
2392 |
84.35 |
|
|
|
4 |
A' |
1480 |
1480 |
2.90 |
|
|
|
5 |
A' |
1049 |
1049 |
24.63 |
|
|
|
6 |
A' |
1023 |
1023 |
2.43 |
|
|
|
7 |
A' |
752 |
752 |
1.33 |
|
|
|
8 |
A" |
924 |
924 |
41.65 |
|
|
|
9 |
A" |
866 |
866 |
25.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7454.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7454.4 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.