Vibrational Frequencies calculated at QCISD(T)/aug-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 |
3030 |
|
|
|
|
2 |
A1 |
2822 |
2729 |
|
|
|
|
3 |
A1 |
1477 |
1428 |
|
|
|
|
4 |
A1 |
1271 |
1229 |
|
|
|
|
5 |
B1 |
714 |
690 |
|
|
|
|
6 |
B1 |
595 |
575 |
|
|
|
|
7 |
B2 |
3206 |
3100 |
|
|
|
|
8 |
B2 |
911 |
881 |
|
|
|
|
9 |
B2 |
399 |
386 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7264.7 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 7023.6 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.