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' |
3406 |
3330 |
|
|
|
|
2 |
A' |
1575 |
1540 |
|
|
|
|
3 |
A' |
1103 |
1079 |
|
|
|
|
4 |
A' |
653 |
639 |
|
|
|
|
5 |
A" |
3506 |
3428 |
|
|
|
|
6 |
A" |
1178 |
1152 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5710.4 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5583.6 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.