Vibrational Frequencies calculated at QCISD/cc-pVDZ
| 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' |
3119 |
2992 |
30.30 |
|
|
|
| 2 |
A' |
1514 |
1452 |
1.23 |
|
|
|
| 3 |
A' |
1392 |
1336 |
52.57 |
|
|
|
| 4 |
A' |
1126 |
1081 |
167.63 |
|
|
|
| 5 |
A' |
774 |
743 |
82.33 |
|
|
|
| 6 |
A' |
389 |
373 |
1.61 |
|
|
|
| 7 |
A" |
3197 |
3067 |
18.54 |
|
|
|
| 8 |
A" |
1268 |
1216 |
3.90 |
|
|
|
| 9 |
A" |
1016 |
975 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6897.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6617.3 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.