Vibrational Frequencies calculated at CID/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' |
934 |
866 |
0.00 |
|
|
|
2 |
A2" |
724 |
670 |
124.37 |
|
|
|
3 |
E' |
1544 |
1431 |
456.70 |
|
|
|
3 |
E' |
1544 |
1431 |
456.70 |
|
|
|
4 |
E' |
500 |
463 |
15.01 |
|
|
|
4 |
E' |
500 |
463 |
15.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2873.1 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 2662.0 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.