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 |
A1 |
3207 |
3207 |
0.92 |
94.53 |
0.04 |
0.08 |
| 2 |
A1 |
1478 |
1478 |
0.02 |
9.00 |
0.50 |
0.67 |
| 3 |
A1 |
623 |
623 |
2.55 |
15.92 |
0.05 |
0.10 |
| 4 |
A1 |
179 |
179 |
0.07 |
2.70 |
0.32 |
0.48 |
| 5 |
A2 |
1156 |
1156 |
0.00 |
0.87 |
0.75 |
0.86 |
| 6 |
B1 |
3249 |
3249 |
3.63 |
40.92 |
0.75 |
0.86 |
| 7 |
B1 |
843 |
843 |
3.91 |
0.24 |
0.75 |
0.86 |
| 8 |
B2 |
1241 |
1241 |
56.40 |
0.27 |
0.75 |
0.86 |
| 9 |
B2 |
719 |
719 |
67.40 |
3.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6347.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6347.2 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.