Vibrational Frequencies calculated at MP2/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 |
3787 |
3787 |
17.32 |
99.52 |
0.08 |
0.15 |
| 2 |
A |
1422 |
1422 |
0.26 |
6.20 |
0.23 |
0.38 |
| 3 |
A |
928 |
928 |
0.44 |
7.73 |
0.12 |
0.22 |
| 4 |
A |
384 |
384 |
163.22 |
0.93 |
0.74 |
0.85 |
| 5 |
B |
3788 |
3788 |
62.80 |
21.87 |
0.75 |
0.86 |
| 6 |
B |
1320 |
1320 |
112.16 |
0.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5815.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5815.0 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.