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 |
A' |
3745 |
3552 |
101.49 |
42.20 |
0.20 |
0.33 |
| 2 |
A' |
1864 |
1768 |
269.62 |
10.18 |
0.75 |
0.86 |
| 3 |
A' |
1354 |
1284 |
143.82 |
6.54 |
0.48 |
0.64 |
| 4 |
A' |
1335 |
1266 |
178.14 |
18.96 |
0.26 |
0.42 |
| 5 |
A' |
912 |
865 |
201.66 |
9.77 |
0.08 |
0.14 |
| 6 |
A' |
675 |
641 |
8.94 |
6.19 |
0.51 |
0.67 |
| 7 |
A' |
597 |
566 |
9.82 |
2.64 |
0.68 |
0.81 |
| 8 |
A" |
785 |
744 |
6.99 |
0.06 |
0.75 |
0.86 |
| 9 |
A" |
501 |
476 |
116.11 |
1.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5884.4 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5580.7 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.