Vibrational Frequencies calculated at QCISD/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 |
3717 |
3601 |
51.82 |
|
|
|
2 |
A |
3505 |
3396 |
20.31 |
|
|
|
3 |
A |
1609 |
1558 |
16.47 |
|
|
|
4 |
A |
1581 |
1531 |
205.81 |
|
|
|
5 |
A |
1244 |
1205 |
119.08 |
|
|
|
6 |
A |
1099 |
1064 |
101.07 |
|
|
|
7 |
A |
681 |
660 |
6.31 |
|
|
|
8 |
A |
622 |
602 |
1.80 |
|
|
|
9 |
A |
256 |
248 |
270.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7156.7 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 6932.7 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.