Vibrational Frequencies calculated at MP2/SDD
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 |
3082 |
2975 |
29.34 |
129.79 |
0.02 |
0.04 |
2 |
A1 |
1417 |
1368 |
14.24 |
0.44 |
0.19 |
0.31 |
3 |
A1 |
657 |
634 |
17.79 |
33.94 |
0.32 |
0.48 |
4 |
E |
3224 |
3113 |
19.79 |
49.08 |
0.75 |
0.86 |
4 |
E |
3224 |
3113 |
19.79 |
49.08 |
0.75 |
0.86 |
5 |
E |
1512 |
1459 |
7.42 |
17.38 |
0.75 |
0.86 |
5 |
E |
1512 |
1459 |
7.42 |
17.38 |
0.75 |
0.86 |
6 |
E |
1021 |
986 |
4.58 |
13.14 |
0.75 |
0.86 |
6 |
E |
1021 |
986 |
4.58 |
13.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8334.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8045.3 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.