Vibrational Frequencies calculated at CCD/aug-cc-pV(T+d)Z
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' |
1143 |
1143 |
0.00 |
|
|
|
2 |
A2" |
528 |
528 |
38.62 |
|
|
|
3 |
E' |
1475 |
1475 |
217.34 |
|
|
|
3 |
E' |
1475 |
1475 |
217.34 |
|
|
|
4 |
E' |
550 |
550 |
31.04 |
|
|
|
4 |
E' |
550 |
550 |
31.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2859.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2859.9 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.