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 |
A' |
1293 |
1240 |
141.96 |
|
|
|
| 2 |
A' |
808 |
775 |
170.20 |
|
|
|
| 3 |
A' |
499 |
479 |
31.20 |
|
|
|
| 4 |
A' |
349 |
335 |
5.76 |
|
|
|
| 5 |
A" |
765 |
734 |
192.67 |
|
|
|
| 6 |
A" |
368 |
353 |
5.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2040.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1957.8 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.