Vibrational Frequencies calculated at MP2/aug-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 |
A' |
3623 |
3475 |
34.48 |
70.46 |
0.70 |
0.82 |
| 2 |
A' |
3464 |
3322 |
0.02 |
240.59 |
0.17 |
0.29 |
| 3 |
A' |
2986 |
2863 |
99.80 |
159.61 |
0.45 |
0.62 |
| 4 |
A' |
1694 |
1625 |
22.40 |
8.25 |
0.72 |
0.84 |
| 5 |
A' |
1441 |
1382 |
16.89 |
23.48 |
0.16 |
0.28 |
| 6 |
A' |
1393 |
1335 |
15.10 |
2.44 |
0.14 |
0.24 |
| 7 |
A' |
1073 |
1029 |
18.62 |
6.00 |
0.28 |
0.44 |
| 8 |
A" |
1166 |
1119 |
11.20 |
0.35 |
0.75 |
0.86 |
| 9 |
A" |
818 |
785 |
152.82 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8829.4 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8467.3 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.