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 |
3028 |
2955 |
30.61 |
127.55 |
0.01 |
0.03 |
2 |
A1 |
1423 |
1389 |
21.03 |
0.66 |
0.75 |
0.86 |
3 |
A1 |
676 |
660 |
22.42 |
34.02 |
0.31 |
0.48 |
4 |
E |
3174 |
3098 |
16.55 |
54.09 |
0.75 |
0.86 |
4 |
E |
3174 |
3098 |
16.55 |
54.09 |
0.75 |
0.86 |
5 |
E |
1490 |
1454 |
5.56 |
17.03 |
0.75 |
0.86 |
5 |
E |
1490 |
1454 |
5.56 |
17.03 |
0.75 |
0.86 |
6 |
E |
1032 |
1007 |
3.63 |
12.52 |
0.75 |
0.86 |
6 |
E |
1032 |
1007 |
3.63 |
12.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8258.5 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8060.3 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.