Vibrational Frequencies calculated at MP2/STO-3G
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 |
1908 |
1664 |
77.64 |
1.24 |
0.43 |
0.60 |
2 |
A1 |
985 |
859 |
14.66 |
3.42 |
0.09 |
0.17 |
3 |
A1 |
507 |
442 |
5.70 |
1.68 |
0.74 |
0.85 |
4 |
B1 |
630 |
549 |
14.16 |
0.13 |
0.75 |
0.86 |
5 |
B2 |
1429 |
1246 |
170.21 |
0.09 |
0.75 |
0.86 |
6 |
B2 |
548 |
478 |
10.71 |
1.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3003.4 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2618.7 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.