Vibrational Frequencies calculated at QCISD(TQ)/6-31+G**
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' |
3787 |
3787 |
|
|
|
|
2 |
A' |
3164 |
3164 |
|
|
|
|
3 |
A' |
1819 |
1819 |
|
|
|
|
4 |
A' |
1429 |
1429 |
|
|
|
|
5 |
A' |
1315 |
1315 |
|
|
|
|
6 |
A' |
1138 |
1138 |
|
|
|
|
7 |
A' |
622 |
622 |
|
|
|
|
8 |
A" |
1050 |
1050 |
|
|
|
|
9 |
A" |
669 |
669 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7496.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7496.2 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.