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' |
3627 |
3627 |
30.74 |
|
|
|
| 2 |
A' |
3490 |
3490 |
0.14 |
|
|
|
| 3 |
A' |
2943 |
2943 |
98.09 |
|
|
|
| 4 |
A' |
1708 |
1708 |
24.87 |
|
|
|
| 5 |
A' |
1434 |
1434 |
23.42 |
|
|
|
| 6 |
A' |
1409 |
1409 |
13.16 |
|
|
|
| 7 |
A' |
1078 |
1078 |
18.36 |
|
|
|
| 8 |
A" |
1154 |
1154 |
10.80 |
|
|
|
| 9 |
A" |
786 |
786 |
152.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8814.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8814.0 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.