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 |
A1 |
2462 |
2346 |
22.36 |
|
|
|
2 |
A1 |
1762 |
1679 |
5.80 |
|
|
|
3 |
A1 |
1033 |
984 |
0.72 |
|
|
|
4 |
A1 |
879 |
837 |
13.72 |
|
|
|
5 |
A2 |
1176 |
1121 |
0.00 |
|
|
|
6 |
B1 |
2490 |
2372 |
45.99 |
|
|
|
7 |
B1 |
801 |
763 |
12.90 |
|
|
|
8 |
B2 |
1204 |
1147 |
161.22 |
|
|
|
9 |
B2 |
1015 |
967 |
573.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6410.9 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 6108.3 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.