Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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 |
1957 |
1858 |
438.32 |
13.52 |
0.12 |
0.22 |
| 2 |
A1 |
973 |
924 |
64.20 |
9.04 |
0.05 |
0.09 |
| 3 |
A1 |
587 |
557 |
6.11 |
0.91 |
0.75 |
0.86 |
| 4 |
B1 |
785 |
745 |
33.07 |
0.39 |
0.75 |
0.86 |
| 5 |
B2 |
1251 |
1188 |
419.03 |
1.12 |
0.75 |
0.86 |
| 6 |
B2 |
621 |
589 |
6.32 |
1.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3086.5 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2931.2 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.