Vibrational Frequencies calculated at QCISD(T)/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2999 |
2845 |
|
|
|
|
2 |
A1 |
1688 |
1601 |
|
|
|
|
3 |
A1 |
1386 |
1315 |
|
|
|
|
4 |
B1 |
985 |
935 |
|
|
|
|
5 |
B2 |
3065 |
2908 |
|
|
|
|
6 |
B2 |
940 |
892 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5532.0 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5247.7 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.