Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3479 |
3286 |
0.39 |
|
|
|
2 |
A' |
1660 |
1568 |
30.98 |
|
|
|
3 |
A' |
1296 |
1224 |
80.60 |
|
|
|
4 |
A' |
1001 |
946 |
15.20 |
|
|
|
5 |
A" |
3591 |
3392 |
1.78 |
|
|
|
6 |
A" |
1372 |
1296 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6199.8 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5855.7 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.