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 |
A' |
3147 |
3008 |
18.17 |
|
|
|
2 |
A' |
1908 |
1824 |
280.83 |
|
|
|
3 |
A' |
1395 |
1333 |
1.18 |
|
|
|
4 |
A' |
1121 |
1072 |
261.19 |
|
|
|
5 |
A' |
681 |
651 |
20.82 |
|
|
|
6 |
A" |
1053 |
1007 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4652.2 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4446.5 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.