Vibrational Frequencies calculated at MP2/TZVP
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 |
3150 |
2986 |
15.45 |
148.64 |
0.13 |
0.23 |
2 |
A1 |
1494 |
1416 |
3.67 |
11.60 |
0.50 |
0.66 |
3 |
A1 |
898 |
851 |
0.35 |
14.69 |
0.26 |
0.42 |
4 |
B1 |
963 |
913 |
62.74 |
0.02 |
0.75 |
0.86 |
5 |
B2 |
3259 |
3089 |
2.29 |
99.16 |
0.75 |
0.86 |
6 |
B2 |
958 |
908 |
7.07 |
2.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5361.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5081.7 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.