Vibrational Frequencies calculated at MP2/cc-pVDZ
| 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 |
3158 |
3008 |
10.85 |
101.77 |
0.07 |
0.14 |
| 2 |
A1 |
1470 |
1400 |
0.11 |
9.78 |
0.74 |
0.85 |
| 3 |
A1 |
739 |
704 |
13.60 |
10.96 |
0.10 |
0.19 |
| 4 |
A1 |
292 |
278 |
0.54 |
6.68 |
0.57 |
0.72 |
| 5 |
A2 |
1190 |
1134 |
0.00 |
9.33 |
0.75 |
0.86 |
| 6 |
B1 |
3246 |
3092 |
0.42 |
59.30 |
0.75 |
0.86 |
| 7 |
B1 |
912 |
869 |
1.20 |
2.52 |
0.75 |
0.86 |
| 8 |
B2 |
1305 |
1243 |
44.59 |
1.98 |
0.75 |
0.86 |
| 9 |
B2 |
803 |
765 |
124.04 |
5.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6557.2 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 6245.7 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.