Vibrational Frequencies calculated at CID/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 |
3014 |
2785 |
47.68 |
|
|
|
| 2 |
A1 |
1897 |
1753 |
96.87 |
|
|
|
| 3 |
A1 |
1578 |
1458 |
4.57 |
|
|
|
| 4 |
B1 |
1233 |
1139 |
2.22 |
|
|
|
| 5 |
B2 |
3084 |
2850 |
140.22 |
|
|
|
| 6 |
B2 |
1304 |
1205 |
20.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6055.0 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5594.8 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.