Vibrational Frequencies calculated at MP2/aug-cc-pV(T+d)Z
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 |
2350 |
2350 |
58.05 |
204.29 |
0.06 |
0.10 |
2 |
A1 |
1012 |
1012 |
130.08 |
3.95 |
0.72 |
0.84 |
3 |
A1 |
863 |
863 |
74.80 |
6.44 |
0.08 |
0.15 |
4 |
A1 |
317 |
317 |
18.05 |
0.43 |
0.70 |
0.82 |
5 |
A2 |
752 |
752 |
0.00 |
5.34 |
0.75 |
0.86 |
6 |
B1 |
2357 |
2357 |
143.40 |
29.03 |
0.75 |
0.86 |
7 |
B1 |
723 |
723 |
132.71 |
1.87 |
0.75 |
0.86 |
8 |
B2 |
989 |
989 |
306.92 |
0.03 |
0.75 |
0.86 |
9 |
B2 |
912 |
912 |
8.32 |
3.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5137.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5137.3 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.