Vibrational Frequencies calculated at MP2/STO-3G
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' |
3865 |
3370 |
10.29 |
|
|
|
2 |
A' |
2170 |
1892 |
0.63 |
|
|
|
3 |
A' |
1465 |
1277 |
39.23 |
|
|
|
4 |
A' |
985 |
859 |
19.40 |
|
|
|
5 |
A' |
395 |
345 |
11.26 |
|
|
|
6 |
A" |
389 |
339 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4634.7 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 4041.0 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.