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 |
3897 |
3728 |
51.49 |
|
|
|
2 |
A |
3294 |
3151 |
20.74 |
|
|
|
3 |
A |
3151 |
3015 |
24.37 |
|
|
|
4 |
A |
1509 |
1444 |
17.31 |
|
|
|
5 |
A |
1402 |
1341 |
33.11 |
|
|
|
6 |
A |
1239 |
1185 |
100.36 |
|
|
|
7 |
A |
1077 |
1031 |
40.13 |
|
|
|
8 |
A |
708 |
677 |
47.19 |
|
|
|
9 |
A |
446 |
427 |
91.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8361.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7999.2 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.