Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVDZ
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' |
3146 |
3017 |
0.00 |
|
|
|
2 |
A' |
1178 |
1129 |
0.00 |
|
|
|
3 |
A' |
1033 |
991 |
0.00 |
|
|
|
4 |
A' |
547 |
525 |
0.00 |
|
|
|
5 |
A" |
1364 |
1308 |
0.00 |
|
|
|
6 |
A" |
1213 |
1163 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4240.3 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4066.4 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.