Vibrational Frequencies calculated at CBS-Q
| 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 |
3318 |
3318 |
11.67 |
91.81 |
0.11 |
0.20 |
| 2 |
A1 |
1606 |
1606 |
0.46 |
12.07 |
0.75 |
0.86 |
| 3 |
A1 |
772 |
772 |
21.89 |
19.19 |
0.12 |
0.22 |
| 4 |
A1 |
310 |
310 |
0.79 |
6.01 |
0.55 |
0.71 |
| 5 |
A2 |
1303 |
1303 |
0.00 |
11.22 |
0.75 |
0.86 |
| 6 |
B1 |
3405 |
3405 |
0.31 |
63.21 |
0.75 |
0.86 |
| 7 |
B1 |
987 |
987 |
0.85 |
3.10 |
0.75 |
0.86 |
| 8 |
B2 |
1435 |
1435 |
71.95 |
1.39 |
0.75 |
0.86 |
| 9 |
B2 |
841 |
841 |
160.00 |
11.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6987.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6987.9 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.