Vibrational Frequencies calculated at QCISD/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 |
2981 |
2860 |
85.53 |
|
|
|
2 |
A1 |
1100 |
1055 |
30.94 |
|
|
|
3 |
A1 |
605 |
580 |
21.75 |
|
|
|
4 |
E |
3056 |
2932 |
59.10 |
|
|
|
4 |
E |
3056 |
2932 |
59.10 |
|
|
|
5 |
E |
1450 |
1391 |
8.26 |
|
|
|
5 |
E |
1450 |
1391 |
8.26 |
|
|
|
6 |
E |
433 |
415 |
186.51 |
|
|
|
6 |
E |
433 |
415 |
186.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7281.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6986.1 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.