Vibrational Frequencies calculated at QCISD/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 |
3704 |
3553 |
39.99 |
|
|
|
2 |
A |
3504 |
3362 |
11.39 |
|
|
|
3 |
A |
1646 |
1579 |
97.22 |
|
|
|
4 |
A |
1595 |
1530 |
75.80 |
|
|
|
5 |
A |
1263 |
1212 |
78.27 |
|
|
|
6 |
A |
1083 |
1039 |
61.36 |
|
|
|
7 |
A |
685 |
657 |
21.37 |
|
|
|
8 |
A |
610 |
585 |
16.49 |
|
|
|
9 |
A |
458 |
440 |
293.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7273.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6978.6 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.