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' |
1789 |
1716 |
|
|
|
|
2 |
A' |
1332 |
1278 |
|
|
|
|
3 |
A' |
808 |
775 |
|
|
|
|
4 |
A' |
727 |
698 |
|
|
|
|
5 |
A' |
540 |
518 |
|
|
|
|
6 |
A' |
379 |
364 |
|
|
|
|
7 |
A' |
212 |
203 |
|
|
|
|
8 |
A" |
720 |
690 |
|
|
|
|
9 |
A" |
108 |
104 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3307.7 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3172.1 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.