Vibrational Frequencies calculated at QCISD/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 |
A1 |
2953 |
2953 |
61.62 |
|
|
|
| 2 |
A1 |
1801 |
1801 |
87.42 |
|
|
|
| 3 |
A1 |
1543 |
1543 |
12.29 |
|
|
|
| 4 |
B1 |
1204 |
1204 |
6.02 |
|
|
|
| 5 |
B2 |
3022 |
3022 |
90.36 |
|
|
|
| 6 |
B2 |
1275 |
1275 |
11.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5899.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5899.3 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.