Vibrational Frequencies calculated at CID/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' |
3724 |
3450 |
31.60 |
|
|
|
| 2 |
A' |
3597 |
3333 |
0.75 |
|
|
|
| 3 |
A' |
3017 |
2796 |
103.04 |
|
|
|
| 4 |
A' |
1745 |
1617 |
30.79 |
|
|
|
| 5 |
A' |
1484 |
1375 |
20.79 |
|
|
|
| 6 |
A' |
1446 |
1340 |
18.30 |
|
|
|
| 7 |
A' |
1103 |
1022 |
18.62 |
|
|
|
| 8 |
A" |
1193 |
1105 |
12.36 |
|
|
|
| 9 |
A" |
815 |
756 |
165.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9061.5 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8395.5 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.