Vibrational Frequencies calculated at CID/daug-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 |
A1 |
3134 |
3134 |
30.80 |
|
|
|
2 |
A1 |
1545 |
1545 |
1.86 |
|
|
|
3 |
A1 |
1129 |
1129 |
116.35 |
|
|
|
4 |
E |
3224 |
3224 |
26.36 |
|
|
|
4 |
E |
3224 |
3224 |
26.36 |
|
|
|
5 |
E |
1557 |
1557 |
5.02 |
|
|
|
5 |
E |
1557 |
1557 |
5.02 |
|
|
|
6 |
E |
1246 |
1246 |
2.03 |
|
|
|
6 |
E |
1246 |
1246 |
2.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8931.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8931.5 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.