Vibrational Frequencies calculated at MP2/cc-pVQZ
| 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 |
3165 |
3001 |
1.05 |
90.89 |
0.05 |
0.09 |
| 2 |
A1 |
1457 |
1381 |
0.00 |
8.71 |
0.62 |
0.76 |
| 3 |
A1 |
617 |
585 |
3.30 |
13.85 |
0.06 |
0.12 |
| 4 |
A1 |
178 |
169 |
0.08 |
3.07 |
0.38 |
0.55 |
| 5 |
A2 |
1147 |
1088 |
0.00 |
1.52 |
0.75 |
0.86 |
| 6 |
B1 |
3253 |
3085 |
3.08 |
42.29 |
0.75 |
0.86 |
| 7 |
B1 |
842 |
798 |
3.70 |
0.55 |
0.75 |
0.86 |
| 8 |
B2 |
1246 |
1182 |
56.32 |
0.04 |
0.75 |
0.86 |
| 9 |
B2 |
707 |
670 |
72.40 |
4.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6305.4 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5980.1 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.