Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
| 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' |
3154 |
2982 |
26.23 |
|
|
|
| 2 |
A' |
1937 |
1831 |
239.97 |
|
|
|
| 3 |
A' |
1433 |
1355 |
2.13 |
|
|
|
| 4 |
A' |
1170 |
1106 |
215.35 |
|
|
|
| 5 |
A' |
691 |
653 |
20.60 |
|
|
|
| 6 |
A" |
1077 |
1019 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4730.8 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 4473.0 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.