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 |
3163 |
3004 |
0.85 |
96.37 |
0.04 |
0.08 |
2 |
A1 |
1455 |
1382 |
0.01 |
8.79 |
0.52 |
0.69 |
3 |
A1 |
616 |
585 |
3.03 |
16.11 |
0.05 |
0.10 |
4 |
A1 |
179 |
170 |
0.08 |
2.68 |
0.33 |
0.49 |
5 |
A2 |
1139 |
1082 |
0.00 |
0.92 |
0.75 |
0.86 |
6 |
B1 |
3251 |
3088 |
3.71 |
41.48 |
0.75 |
0.86 |
7 |
B1 |
831 |
790 |
3.64 |
0.27 |
0.75 |
0.86 |
8 |
B2 |
1230 |
1168 |
55.42 |
0.24 |
0.75 |
0.86 |
9 |
B2 |
710 |
674 |
71.35 |
3.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6286.9 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5970.7 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.