Vibrational Frequencies calculated at QCISD/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 |
2953 |
2821 |
58.92 |
|
|
|
| 2 |
A1 |
1816 |
1735 |
81.02 |
|
|
|
| 3 |
A1 |
1557 |
1487 |
10.57 |
|
|
|
| 4 |
B1 |
1213 |
1159 |
3.79 |
|
|
|
| 5 |
B2 |
3018 |
2884 |
113.82 |
|
|
|
| 6 |
B2 |
1287 |
1230 |
12.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5921.6 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 5658.0 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.