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 |
2998 |
2894 |
75.89 |
155.20 |
0.14 |
0.25 |
| 2 |
A1 |
1620 |
1564 |
15.83 |
4.96 |
0.72 |
0.84 |
| 3 |
A1 |
1477 |
1426 |
19.21 |
15.00 |
0.46 |
0.63 |
| 4 |
B1 |
1179 |
1138 |
13.06 |
0.99 |
0.75 |
0.86 |
| 5 |
B2 |
3094 |
2987 |
123.33 |
64.38 |
0.75 |
0.86 |
| 6 |
B2 |
1243 |
1200 |
5.59 |
7.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5805.4 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5603.9 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.