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 |
3011 |
2939 |
28.14 |
133.48 |
0.05 |
0.09 |
2 |
A1 |
1489 |
1453 |
4.23 |
4.20 |
0.72 |
0.84 |
3 |
A1 |
949 |
926 |
77.40 |
11.72 |
0.40 |
0.57 |
4 |
E |
3154 |
3078 |
39.40 |
47.04 |
0.75 |
0.86 |
4 |
E |
3154 |
3078 |
39.40 |
47.04 |
0.75 |
0.86 |
5 |
E |
1519 |
1482 |
3.76 |
13.35 |
0.75 |
0.86 |
5 |
E |
1519 |
1482 |
3.76 |
13.35 |
0.75 |
0.86 |
6 |
E |
1146 |
1118 |
0.62 |
12.77 |
0.75 |
0.86 |
6 |
E |
1146 |
1118 |
0.62 |
12.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8542.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8337.3 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.