Vibrational Frequencies calculated at CCSD/aug-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 |
1905 |
1836 |
450.88 |
|
|
|
2 |
A1 |
1086 |
1047 |
129.86 |
|
|
|
3 |
A1 |
870 |
838 |
175.40 |
|
|
|
4 |
A1 |
733 |
707 |
83.60 |
|
|
|
5 |
B1 |
793 |
764 |
35.22 |
|
|
|
6 |
B1 |
298 |
287 |
79.62 |
|
|
|
7 |
B2 |
1202 |
1158 |
454.81 |
|
|
|
8 |
B2 |
776 |
747 |
51.27 |
|
|
|
9 |
B2 |
573 |
552 |
2.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4118.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 3967.4 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.