Vibrational Frequencies calculated at QCISD/cc-pVTZ
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 |
3747 |
3580 |
55.56 |
|
|
|
2 |
A |
3542 |
3385 |
19.31 |
|
|
|
3 |
A |
1628 |
1555 |
37.23 |
|
|
|
4 |
A |
1608 |
1537 |
167.42 |
|
|
|
5 |
A |
1258 |
1202 |
103.82 |
|
|
|
6 |
A |
1101 |
1052 |
87.88 |
|
|
|
7 |
A |
692 |
661 |
9.11 |
|
|
|
8 |
A |
628 |
600 |
1.92 |
|
|
|
9 |
A |
336 |
321 |
277.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7269.5 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 6946.0 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.