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' |
3239 |
3239 |
1.96 |
75.44 |
0.53 |
0.70 |
| 2 |
A' |
3127 |
3127 |
13.20 |
100.53 |
0.09 |
0.17 |
| 3 |
A' |
2196 |
2196 |
13.56 |
170.60 |
0.21 |
0.35 |
| 4 |
A' |
1685 |
1685 |
13.25 |
34.42 |
0.16 |
0.28 |
| 5 |
A' |
1511 |
1511 |
14.14 |
22.61 |
0.35 |
0.52 |
| 6 |
A' |
1232 |
1232 |
10.20 |
1.97 |
0.72 |
0.84 |
| 7 |
A' |
957 |
957 |
6.68 |
2.13 |
0.04 |
0.08 |
| 8 |
A' |
620 |
620 |
3.22 |
2.66 |
0.11 |
0.20 |
| 9 |
A' |
251 |
251 |
6.08 |
6.64 |
0.45 |
0.62 |
| 10 |
A" |
1109 |
1109 |
19.50 |
0.47 |
0.75 |
0.86 |
| 11 |
A" |
790 |
790 |
0.53 |
1.36 |
0.75 |
0.86 |
| 12 |
A" |
374 |
374 |
8.35 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8545.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8545.1 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.