Vibrational Frequencies calculated at QCISD/daug-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' |
3441 |
3441 |
1.90 |
|
|
|
| 2 |
A' |
3171 |
3171 |
26.17 |
|
|
|
| 3 |
A' |
3064 |
3064 |
39.74 |
|
|
|
| 4 |
A' |
1685 |
1685 |
15.28 |
|
|
|
| 5 |
A' |
1481 |
1481 |
5.58 |
|
|
|
| 6 |
A' |
1382 |
1382 |
35.69 |
|
|
|
| 7 |
A' |
1072 |
1072 |
31.83 |
|
|
|
| 8 |
A" |
1150 |
1150 |
45.36 |
|
|
|
| 9 |
A" |
1082 |
1082 |
11.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8764.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8764.2 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.