Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
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' |
3262 |
3109 |
0.13 |
|
|
|
2 |
A' |
3161 |
3012 |
2.31 |
|
|
|
3 |
A' |
2428 |
2313 |
76.35 |
|
|
|
4 |
A' |
1451 |
1382 |
2.53 |
|
|
|
5 |
A' |
1036 |
987 |
22.84 |
|
|
|
6 |
A' |
998 |
951 |
5.06 |
|
|
|
7 |
A' |
743 |
708 |
1.26 |
|
|
|
8 |
A" |
906 |
864 |
18.50 |
|
|
|
9 |
A" |
851 |
811 |
46.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7417.3 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 7067.9 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.