Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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 |
3159 |
2999 |
14.54 |
139.17 |
0.11 |
0.19 |
| 2 |
A1 |
1480 |
1405 |
2.07 |
9.52 |
0.52 |
0.68 |
| 3 |
A1 |
924 |
877 |
0.08 |
18.64 |
0.20 |
0.33 |
| 4 |
B1 |
985 |
935 |
55.92 |
0.03 |
0.75 |
0.86 |
| 5 |
B2 |
3243 |
3079 |
0.67 |
86.29 |
0.75 |
0.86 |
| 6 |
B2 |
946 |
899 |
5.28 |
2.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5368.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5096.8 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.