Vibrational Frequencies calculated at CISD/daug-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 |
A1 |
3273 |
3273 |
47.64 |
|
|
|
2 |
A1 |
1774 |
1774 |
0.34 |
|
|
|
3 |
A1 |
1654 |
1654 |
8.22 |
|
|
|
4 |
B1 |
1013 |
1013 |
123.68 |
|
|
|
5 |
B2 |
3325 |
3325 |
17.14 |
|
|
|
6 |
B2 |
1357 |
1357 |
3.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6198.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6198.1 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.