Vibrational Frequencies calculated at QCISD/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' |
3475 |
3475 |
0.94 |
|
|
|
| 2 |
A' |
3169 |
3169 |
22.98 |
|
|
|
| 3 |
A' |
3070 |
3070 |
37.10 |
|
|
|
| 4 |
A' |
1704 |
1704 |
15.57 |
|
|
|
| 5 |
A' |
1495 |
1495 |
6.97 |
|
|
|
| 6 |
A' |
1390 |
1390 |
38.40 |
|
|
|
| 7 |
A' |
1080 |
1080 |
34.13 |
|
|
|
| 8 |
A" |
1166 |
1166 |
42.80 |
|
|
|
| 9 |
A" |
1097 |
1097 |
15.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8822.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8822.7 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.