Vibrational Frequencies calculated at MP2/cc-pVTZ-PP
| 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 |
3161 |
3161 |
1.87 |
90.28 |
0.06 |
0.11 |
| 2 |
A1 |
1452 |
1452 |
0.06 |
8.99 |
0.67 |
0.80 |
| 3 |
A1 |
612 |
612 |
3.14 |
12.71 |
0.07 |
0.13 |
| 4 |
A1 |
176 |
176 |
0.07 |
3.47 |
0.42 |
0.59 |
| 5 |
A2 |
1131 |
1131 |
0.00 |
3.18 |
0.75 |
0.86 |
| 6 |
B1 |
3249 |
3249 |
1.68 |
44.90 |
0.75 |
0.86 |
| 7 |
B1 |
832 |
832 |
4.14 |
1.21 |
0.75 |
0.86 |
| 8 |
B2 |
1229 |
1229 |
60.55 |
0.06 |
0.75 |
0.86 |
| 9 |
B2 |
700 |
700 |
71.50 |
4.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6270.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6270.5 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.