Vibrational Frequencies calculated at MP2=FULL/aug-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 |
A' |
3635 |
3458 |
37.73 |
66.30 |
0.67 |
0.80 |
| 2 |
A' |
3495 |
3326 |
0.03 |
245.29 |
0.18 |
0.31 |
| 3 |
A' |
3028 |
2881 |
81.72 |
147.40 |
0.43 |
0.60 |
| 4 |
A' |
1704 |
1621 |
22.68 |
8.73 |
0.69 |
0.81 |
| 5 |
A' |
1468 |
1397 |
14.52 |
20.10 |
0.16 |
0.28 |
| 6 |
A' |
1407 |
1338 |
15.43 |
5.71 |
0.08 |
0.15 |
| 7 |
A' |
1077 |
1025 |
19.44 |
6.02 |
0.24 |
0.39 |
| 8 |
A" |
1188 |
1131 |
10.57 |
0.11 |
0.75 |
0.86 |
| 9 |
A" |
830 |
790 |
147.17 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8915.9 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 8482.6 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.