Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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 |
2366 |
2254 |
58.48 |
172.17 |
0.10 |
0.18 |
| 2 |
A1 |
999 |
951 |
153.81 |
12.74 |
0.71 |
0.83 |
| 3 |
A1 |
849 |
809 |
85.34 |
4.81 |
0.15 |
0.25 |
| 4 |
A1 |
305 |
291 |
21.31 |
1.14 |
0.73 |
0.84 |
| 5 |
A2 |
735 |
700 |
0.00 |
16.74 |
0.75 |
0.86 |
| 6 |
B1 |
2381 |
2268 |
149.63 |
38.72 |
0.75 |
0.86 |
| 7 |
B1 |
716 |
682 |
156.18 |
5.08 |
0.75 |
0.86 |
| 8 |
B2 |
976 |
930 |
368.43 |
3.29 |
0.75 |
0.86 |
| 9 |
B2 |
901 |
859 |
9.29 |
8.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5113.9 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 4872.0 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.