Vibrational Frequencies calculated at MP2=FULL/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 |
3163 |
3006 |
10.77 |
101.39 |
0.07 |
0.14 |
| 2 |
A1 |
1471 |
1398 |
0.09 |
9.75 |
0.74 |
0.85 |
| 3 |
A1 |
740 |
703 |
13.46 |
10.89 |
0.10 |
0.19 |
| 4 |
A1 |
292 |
278 |
0.54 |
6.66 |
0.57 |
0.72 |
| 5 |
A2 |
1191 |
1132 |
0.00 |
9.31 |
0.75 |
0.86 |
| 6 |
B1 |
3251 |
3090 |
0.39 |
59.07 |
0.75 |
0.86 |
| 7 |
B1 |
912 |
867 |
1.23 |
2.51 |
0.75 |
0.86 |
| 8 |
B2 |
1305 |
1240 |
44.35 |
1.98 |
0.75 |
0.86 |
| 9 |
B2 |
804 |
764 |
123.58 |
5.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6565.2 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 6239.5 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.