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' |
3573 |
3311 |
0.40 |
|
|
|
| 2 |
A' |
3233 |
2995 |
28.10 |
|
|
|
| 3 |
A' |
3136 |
2906 |
34.38 |
|
|
|
| 4 |
A' |
1778 |
1648 |
18.59 |
|
|
|
| 5 |
A' |
1540 |
1427 |
7.81 |
|
|
|
| 6 |
A' |
1424 |
1319 |
42.20 |
|
|
|
| 7 |
A' |
1106 |
1025 |
36.72 |
|
|
|
| 8 |
A" |
1208 |
1120 |
47.69 |
|
|
|
| 9 |
A" |
1147 |
1063 |
14.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9072.7 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8405.9 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.