Vibrational Frequencies calculated at QCISD(T)/aug-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' |
3799 |
3715 |
|
|
|
|
2 |
A' |
3408 |
3332 |
|
|
|
|
3 |
A' |
1636 |
1600 |
|
|
|
|
4 |
A' |
1395 |
1364 |
|
|
|
|
5 |
A' |
1153 |
1127 |
|
|
|
|
6 |
A' |
888 |
868 |
|
|
|
|
7 |
A" |
3498 |
3420 |
|
|
|
|
8 |
A" |
1317 |
1288 |
|
|
|
|
9 |
A" |
400 |
391 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8746.2 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 8552.1 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.