Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
3157 |
3060 |
1.56 |
95.64 |
0.05 |
0.09 |
2 |
A1 |
1427 |
1383 |
0.05 |
8.62 |
0.56 |
0.71 |
3 |
A1 |
601 |
583 |
3.15 |
16.26 |
0.06 |
0.11 |
4 |
A1 |
177 |
172 |
0.07 |
3.12 |
0.36 |
0.53 |
5 |
A2 |
1132 |
1097 |
0.00 |
1.03 |
0.75 |
0.86 |
6 |
B1 |
3252 |
3152 |
2.60 |
43.96 |
0.75 |
0.86 |
7 |
B1 |
822 |
797 |
3.93 |
0.36 |
0.75 |
0.86 |
8 |
B2 |
1222 |
1185 |
57.80 |
0.31 |
0.75 |
0.86 |
9 |
B2 |
681 |
660 |
75.07 |
5.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6236.1 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6044.1 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.