Vibrational Frequencies calculated at CISD/aug-cc-pV(T+d)Z
| 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' |
3306 |
3306 |
0.19 |
|
|
|
| 2 |
A' |
3213 |
3213 |
2.95 |
|
|
|
| 3 |
A' |
2439 |
2439 |
90.35 |
|
|
|
| 4 |
A' |
1505 |
1505 |
2.79 |
|
|
|
| 5 |
A' |
1068 |
1068 |
26.19 |
|
|
|
| 6 |
A' |
1044 |
1044 |
1.41 |
|
|
|
| 7 |
A' |
763 |
763 |
1.44 |
|
|
|
| 8 |
A" |
954 |
954 |
47.03 |
|
|
|
| 9 |
A" |
891 |
891 |
23.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7591.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7591.2 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.