Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
3373 |
3180 |
3.04 |
|
|
|
2 |
A' |
3193 |
3010 |
16.93 |
|
|
|
3 |
A' |
1485 |
1400 |
5.71 |
|
|
|
4 |
A' |
1307 |
1232 |
10.31 |
|
|
|
5 |
A' |
1224 |
1154 |
345.14 |
|
|
|
6 |
A' |
1087 |
1025 |
646.32 |
|
|
|
7 |
A' |
560 |
528 |
10.64 |
|
|
|
8 |
A" |
828 |
781 |
35.73 |
|
|
|
9 |
A" |
694 |
654 |
22.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6875.6 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 6481.6 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.