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 |
2270 |
2215 |
41.87 |
216.76 |
0.11 |
0.20 |
| 2 |
A1 |
935 |
912 |
161.32 |
24.14 |
0.71 |
0.83 |
| 3 |
A1 |
722 |
704 |
70.28 |
8.24 |
0.11 |
0.20 |
| 4 |
A1 |
258 |
252 |
28.24 |
2.20 |
0.73 |
0.84 |
| 5 |
A2 |
697 |
681 |
0.00 |
24.87 |
0.75 |
0.86 |
| 6 |
B1 |
2314 |
2258 |
91.89 |
56.33 |
0.75 |
0.86 |
| 7 |
B1 |
663 |
647 |
134.02 |
10.85 |
0.75 |
0.86 |
| 8 |
B2 |
919 |
897 |
260.90 |
12.88 |
0.75 |
0.86 |
| 9 |
B2 |
786 |
767 |
55.13 |
7.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4781.4 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4666.6 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.