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 |
A' |
3312 |
3191 |
0.56 |
|
|
|
2 |
A' |
3154 |
3039 |
3.62 |
|
|
|
3 |
A' |
1554 |
1497 |
34.58 |
|
|
|
4 |
A' |
1400 |
1348 |
18.12 |
|
|
|
5 |
A' |
1236 |
1191 |
15.16 |
|
|
|
6 |
A' |
828 |
797 |
127.74 |
|
|
|
7 |
A' |
524 |
504 |
0.17 |
|
|
|
8 |
A" |
980 |
944 |
25.28 |
|
|
|
9 |
A" |
661 |
636 |
2.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6823.5 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 6573.7 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.