Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
| 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 |
2362 |
2247 |
56.92 |
203.45 |
0.06 |
0.11 |
| 2 |
A1 |
1009 |
960 |
128.66 |
4.00 |
0.72 |
0.84 |
| 3 |
A1 |
868 |
826 |
74.88 |
6.66 |
0.08 |
0.14 |
| 4 |
A1 |
317 |
302 |
18.66 |
0.43 |
0.70 |
0.82 |
| 5 |
A2 |
759 |
722 |
0.00 |
5.40 |
0.75 |
0.86 |
| 6 |
B1 |
2371 |
2255 |
139.63 |
29.35 |
0.75 |
0.86 |
| 7 |
B1 |
719 |
684 |
132.41 |
1.93 |
0.75 |
0.86 |
| 8 |
B2 |
986 |
938 |
311.49 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
912 |
868 |
1.63 |
3.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5150.7 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 4900.4 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.