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S1C2
Vibrational Frequencies calculated at MP3=FULL/6-31G*
Geometric Data calculated at MP3=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/6-31G*
| | hartrees |
| Energy at 0K | -2774.563700 |
| Energy at 298.15K | -2774.568187 |
| HF Energy | -2773.884531 |
| Nuclear repulsion energy | 240.681632 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G*
| 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' |
1819 |
1707 |
234.49 |
|
|
|
| 2 |
A' |
908 |
852 |
20.72 |
|
|
|
| 3 |
A' |
758 |
711 |
149.03 |
|
|
|
| 4 |
A' |
538 |
504 |
1.48 |
|
|
|
| 5 |
A' |
239 |
224 |
0.12 |
|
|
|
| 6 |
A" |
361 |
339 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2311.6 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 2168.9 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.
Geometric Data calculated at MP3=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Br1 |
0.000 |
0.927 |
0.000 |
| O2 |
-0.909 |
-0.721 |
0.000 |
| N3 |
-0.137 |
-1.849 |
0.000 |
| O4 |
1.029 |
-1.717 |
0.000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
| Br1 | | 1.8819 | 2.7790 | 2.8374 |
O2 | 1.8819 | | 1.3666 | 2.1792 | N3 | 2.7790 | 1.3666 | | 1.1736 | O4 | 2.8374 | 2.1792 | 1.1736 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Br1 |
O2 |
N3 |
116.726 |
|
O2 |
N3 |
O4 |
117.961 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability