Vibrational Frequencies calculated at MP2/CEP-121G*
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 |
3811 |
3631 |
46.45 |
|
|
|
2 |
A |
3323 |
3166 |
20.44 |
|
|
|
3 |
A |
3160 |
3011 |
32.79 |
|
|
|
4 |
A |
1520 |
1449 |
13.38 |
|
|
|
5 |
A |
1388 |
1323 |
33.23 |
|
|
|
6 |
A |
1193 |
1137 |
114.37 |
|
|
|
7 |
A |
1085 |
1034 |
53.11 |
|
|
|
8 |
A |
796 |
758 |
49.62 |
|
|
|
9 |
A |
470 |
448 |
120.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8373.5 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7978.3 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.