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 |
Σ |
2291 |
2198 |
1617.14 |
|
|
|
| 2 |
Σ |
1948 |
1868 |
42.15 |
|
|
|
| 3 |
Σ |
957 |
918 |
0.02 |
|
|
|
| 4 |
Π |
602 |
577 |
36.85 |
|
|
|
| 4 |
Π |
602 |
577 |
36.85 |
|
|
|
| 5 |
Π |
142 |
136 |
2.37 |
|
|
|
| 5 |
Π |
142 |
136 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3340.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3205.2 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.