Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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 |
3165 |
2990 |
9.16 |
107.93 |
0.12 |
0.22 |
2 |
A1 |
1476 |
1394 |
3.32 |
11.82 |
0.55 |
0.71 |
3 |
A1 |
947 |
895 |
0.00 |
18.93 |
0.19 |
0.33 |
4 |
B1 |
972 |
918 |
49.76 |
0.50 |
0.75 |
0.86 |
5 |
B2 |
3268 |
3087 |
0.58 |
80.06 |
0.75 |
0.86 |
6 |
B2 |
933 |
881 |
4.24 |
1.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5380.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5082.0 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.