Vibrational Frequencies calculated at CCD/daug-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' |
3645 |
3645 |
32.88 |
|
|
|
| 2 |
A' |
3516 |
3516 |
0.53 |
|
|
|
| 3 |
A' |
2955 |
2955 |
95.45 |
|
|
|
| 4 |
A' |
1717 |
1717 |
31.83 |
|
|
|
| 5 |
A' |
1456 |
1456 |
26.05 |
|
|
|
| 6 |
A' |
1418 |
1418 |
15.61 |
|
|
|
| 7 |
A' |
1084 |
1084 |
17.41 |
|
|
|
| 8 |
A" |
1166 |
1166 |
10.70 |
|
|
|
| 9 |
A" |
801 |
801 |
155.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8878.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8878.3 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.