Vibrational Frequencies calculated at QCISD/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 |
3032 |
2909 |
0.03 |
|
|
|
| 2 |
A1 |
1700 |
1631 |
1.23 |
|
|
|
| 3 |
A1 |
1385 |
1328 |
9.73 |
|
|
|
| 4 |
B1 |
981 |
941 |
29.98 |
|
|
|
| 5 |
B2 |
3104 |
2978 |
13.86 |
|
|
|
| 6 |
B2 |
941 |
903 |
8.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5570.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5344.8 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.