Vibrational Frequencies calculated at MP2=FULL/daug-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' |
3634 |
3634 |
37.85 |
65.65 |
0.64 |
0.78 |
| 2 |
A' |
3500 |
3500 |
0.09 |
248.11 |
0.18 |
0.31 |
| 3 |
A' |
3011 |
3011 |
82.27 |
148.85 |
0.43 |
0.60 |
| 4 |
A' |
1704 |
1704 |
22.71 |
8.75 |
0.69 |
0.81 |
| 5 |
A' |
1471 |
1471 |
14.21 |
19.87 |
0.16 |
0.28 |
| 6 |
A' |
1406 |
1406 |
15.61 |
6.73 |
0.06 |
0.12 |
| 7 |
A' |
1078 |
1078 |
19.39 |
6.37 |
0.21 |
0.35 |
| 8 |
A" |
1187 |
1187 |
10.32 |
0.10 |
0.75 |
0.86 |
| 9 |
A" |
846 |
846 |
146.72 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8917.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8917.9 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.