Vibrational Frequencies calculated at QCISD/TZVP
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' |
3736 |
3569 |
253.00 |
|
|
|
2 |
A' |
2047 |
1956 |
770.31 |
|
|
|
3 |
A' |
866 |
827 |
4.72 |
|
|
|
4 |
A' |
593 |
567 |
399.03 |
|
|
|
5 |
A' |
446 |
426 |
133.11 |
|
|
|
6 |
A" |
472 |
451 |
3.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4079.8 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3897.4 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.