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' |
3457 |
3412 |
|
|
|
|
2 |
A' |
3156 |
3115 |
|
|
|
|
3 |
A' |
3055 |
3015 |
|
|
|
|
4 |
A' |
1673 |
1651 |
|
|
|
|
5 |
A' |
1482 |
1462 |
|
|
|
|
6 |
A' |
1377 |
1359 |
|
|
|
|
7 |
A' |
1070 |
1056 |
|
|
|
|
8 |
A" |
1154 |
1138 |
|
|
|
|
9 |
A" |
1074 |
1059 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8747.7 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 8633.1 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.