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' |
3285 |
3124 |
0.42 |
|
|
|
2 |
A' |
3202 |
3045 |
1.92 |
|
|
|
3 |
A' |
3110 |
2958 |
3.65 |
|
|
|
4 |
A' |
1673 |
1591 |
1.96 |
|
|
|
5 |
A' |
1418 |
1349 |
6.94 |
|
|
|
6 |
A' |
1075 |
1022 |
6.84 |
|
|
|
7 |
A' |
714 |
679 |
17.70 |
|
|
|
8 |
A" |
945 |
899 |
70.49 |
|
|
|
9 |
A" |
842 |
801 |
11.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8132.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7733.5 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.