Vibrational Frequencies calculated at MP2/cc-pCVTZ
| 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 |
1970 |
1878 |
411.04 |
9.28 |
0.21 |
0.35 |
| 2 |
A1 |
979 |
933 |
60.33 |
6.55 |
0.07 |
0.13 |
| 3 |
A1 |
590 |
563 |
6.40 |
1.24 |
0.75 |
0.86 |
| 4 |
B1 |
790 |
753 |
34.21 |
0.61 |
0.75 |
0.86 |
| 5 |
B2 |
1274 |
1215 |
413.23 |
0.48 |
0.75 |
0.86 |
| 6 |
B2 |
624 |
595 |
6.65 |
2.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3113.8 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 2968.1 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.