Vibrational Frequencies calculated at CCSD=FULL/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 |
A' |
3243 |
3084 |
0.37 |
|
|
|
2 |
A' |
3198 |
3042 |
3.84 |
|
|
|
3 |
A' |
2389 |
2272 |
86.75 |
|
|
|
4 |
A' |
1482 |
1409 |
2.26 |
|
|
|
5 |
A' |
1052 |
1001 |
24.21 |
|
|
|
6 |
A' |
1014 |
964 |
1.99 |
|
|
|
7 |
A' |
748 |
712 |
1.05 |
|
|
|
8 |
A" |
929 |
884 |
40.08 |
|
|
|
9 |
A" |
863 |
821 |
24.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7459.2 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7093.7 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.