Vibrational Frequencies calculated at CCSD(T)/6-311+G(3df,2p)
| 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' |
3145 |
3104 |
|
|
|
|
| 2 |
A' |
1190 |
1174 |
|
|
|
|
| 3 |
A' |
1034 |
1020 |
|
|
|
|
| 4 |
A' |
553 |
546 |
|
|
|
|
| 5 |
A" |
1355 |
1337 |
|
|
|
|
| 6 |
A" |
1210 |
1194 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4243.4 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 4187.8 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.