Vibrational Frequencies calculated at MP2=FULL/6-311G*
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' |
3270 |
3097 |
1.18 |
|
|
|
2 |
A' |
3170 |
3002 |
3.15 |
|
|
|
3 |
A' |
2404 |
2276 |
108.03 |
|
|
|
4 |
A' |
1498 |
1419 |
2.51 |
|
|
|
5 |
A' |
1072 |
1015 |
40.09 |
|
|
|
6 |
A' |
1017 |
963 |
3.72 |
|
|
|
7 |
A' |
780 |
739 |
0.28 |
|
|
|
8 |
A" |
929 |
880 |
45.95 |
|
|
|
9 |
A" |
872 |
826 |
56.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7505.3 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7108.3 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.