Vibrational Frequencies calculated at MP2/daug-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 |
A1 |
3150 |
3150 |
1.59 |
98.23 |
0.04 |
0.08 |
| 2 |
A1 |
1430 |
1430 |
0.08 |
9.15 |
0.52 |
0.69 |
| 3 |
A1 |
600 |
600 |
3.20 |
17.21 |
0.06 |
0.11 |
| 4 |
A1 |
177 |
177 |
0.07 |
3.20 |
0.33 |
0.49 |
| 5 |
A2 |
1137 |
1137 |
0.00 |
1.10 |
0.75 |
0.86 |
| 6 |
B1 |
3244 |
3244 |
2.29 |
43.77 |
0.75 |
0.86 |
| 7 |
B1 |
827 |
827 |
3.54 |
0.41 |
0.75 |
0.86 |
| 8 |
B2 |
1220 |
1220 |
59.73 |
0.17 |
0.75 |
0.86 |
| 9 |
B2 |
680 |
680 |
76.59 |
4.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6232.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6232.5 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.