Vibrational Frequencies calculated at CCD/3-21G*
| 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' |
3138 |
3001 |
38.60 |
|
|
|
| 2 |
A' |
1835 |
1755 |
141.11 |
|
|
|
| 3 |
A' |
1479 |
1415 |
5.12 |
|
|
|
| 4 |
A' |
1133 |
1084 |
162.94 |
|
|
|
| 5 |
A' |
671 |
642 |
22.81 |
|
|
|
| 6 |
A" |
1064 |
1017 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4659.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4456.8 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.