Vibrational Frequencies calculated at CCD/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 |
3722 |
3560 |
42.90 |
|
|
|
2 |
A |
3532 |
3379 |
16.09 |
|
|
|
3 |
A |
1725 |
1650 |
114.98 |
|
|
|
4 |
A |
1613 |
1543 |
73.84 |
|
|
|
5 |
A |
1287 |
1231 |
76.71 |
|
|
|
6 |
A |
1115 |
1066 |
65.55 |
|
|
|
7 |
A |
690 |
660 |
18.48 |
|
|
|
8 |
A |
613 |
586 |
33.44 |
|
|
|
9 |
A |
479 |
458 |
299.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7386.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7066.6 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.