Vibrational Frequencies calculated at MP2/CEP-31G
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' |
3181 |
3074 |
6.84 |
|
|
|
2 |
A' |
2279 |
2202 |
288.97 |
|
|
|
3 |
A' |
1427 |
1379 |
26.57 |
|
|
|
4 |
A' |
1035 |
1000 |
6.90 |
|
|
|
5 |
A' |
502 |
485 |
32.37 |
|
|
|
6 |
A' |
275 |
266 |
243.26 |
|
|
|
7 |
A" |
3329 |
3217 |
2.46 |
|
|
|
8 |
A" |
1147 |
1108 |
1.78 |
|
|
|
9 |
A" |
410 |
397 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6792.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6563.5 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.