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' |
3864 |
3813 |
|
|
|
|
2 |
A' |
3466 |
3421 |
|
|
|
|
3 |
A' |
1674 |
1652 |
|
|
|
|
4 |
A' |
1414 |
1396 |
|
|
|
|
5 |
A' |
1163 |
1147 |
|
|
|
|
6 |
A' |
943 |
931 |
|
|
|
|
7 |
A" |
3550 |
3503 |
|
|
|
|
8 |
A" |
1339 |
1322 |
|
|
|
|
9 |
A" |
421 |
415 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8916.7 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 8799.9 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.