Vibrational Frequencies calculated at CCSD/cc-pVQZ
| 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' |
3642 |
3462 |
30.33 |
|
|
|
| 2 |
A' |
3507 |
3333 |
0.02 |
|
|
|
| 3 |
A' |
2955 |
2808 |
99.91 |
|
|
|
| 4 |
A' |
1712 |
1628 |
26.17 |
|
|
|
| 5 |
A' |
1452 |
1380 |
19.46 |
|
|
|
| 6 |
A' |
1418 |
1348 |
15.36 |
|
|
|
| 7 |
A' |
1084 |
1030 |
18.65 |
|
|
|
| 8 |
A" |
1166 |
1108 |
12.03 |
|
|
|
| 9 |
A" |
799 |
759 |
154.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8866.7 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 8427.8 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.