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' |
3127 |
2988 |
18.42 |
|
|
|
| 2 |
A' |
1536 |
1468 |
0.10 |
|
|
|
| 3 |
A' |
1404 |
1342 |
34.29 |
|
|
|
| 4 |
A' |
1119 |
1070 |
165.20 |
|
|
|
| 5 |
A' |
783 |
749 |
83.31 |
|
|
|
| 6 |
A' |
392 |
375 |
1.52 |
|
|
|
| 7 |
A" |
3201 |
3060 |
4.51 |
|
|
|
| 8 |
A" |
1279 |
1223 |
2.60 |
|
|
|
| 9 |
A" |
1031 |
986 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6936.5 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 6629.9 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.