Vibrational Frequencies calculated at QCISD(T)/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' |
1809 |
1724 |
|
|
|
|
2 |
A' |
1337 |
1274 |
|
|
|
|
3 |
A' |
804 |
767 |
|
|
|
|
4 |
A' |
764 |
728 |
|
|
|
|
5 |
A' |
545 |
519 |
|
|
|
|
6 |
A' |
420 |
401 |
|
|
|
|
7 |
A' |
250 |
239 |
|
|
|
|
8 |
A" |
708 |
675 |
|
|
|
|
9 |
A" |
119 |
114 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3378.0 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3219.6 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.