Vibrational Frequencies calculated at CCSD/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 |
1822 |
1742 |
560.32 |
|
|
|
2 |
A1 |
944 |
903 |
105.08 |
|
|
|
3 |
A1 |
846 |
809 |
23.18 |
|
|
|
4 |
A1 |
544 |
520 |
113.26 |
|
|
|
5 |
B1 |
840 |
802 |
19.15 |
|
|
|
6 |
B1 |
168 |
161 |
47.18 |
|
|
|
7 |
B2 |
1100 |
1052 |
590.38 |
|
|
|
8 |
B2 |
710 |
678 |
0.23 |
|
|
|
9 |
B2 |
516 |
494 |
8.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3745.3 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3579.7 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.