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' |
3395 |
3351 |
|
|
|
|
2 |
A' |
1355 |
1337 |
|
|
|
|
3 |
A' |
1007 |
994 |
|
|
|
|
4 |
A' |
510 |
504 |
|
|
|
|
5 |
A" |
1487 |
1467 |
|
|
|
|
6 |
A" |
927 |
915 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4340.7 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 4283.8 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.