Vibrational Frequencies calculated at CCSD/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' |
3639 |
3425 |
27.06 |
|
|
|
| 2 |
A' |
3502 |
3296 |
0.11 |
|
|
|
| 3 |
A' |
2943 |
2770 |
109.21 |
|
|
|
| 4 |
A' |
1710 |
1609 |
23.43 |
|
|
|
| 5 |
A' |
1449 |
1364 |
18.83 |
|
|
|
| 6 |
A' |
1420 |
1336 |
15.24 |
|
|
|
| 7 |
A' |
1081 |
1017 |
18.37 |
|
|
|
| 8 |
A" |
1168 |
1099 |
12.57 |
|
|
|
| 9 |
A" |
794 |
747 |
157.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8852.2 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8331.7 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.