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S1C2
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Geometric Data calculated at MP3=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/6-31+G**
| | hartrees |
| Energy at 0K | -2774.594185 |
| Energy at 298.15K | -2774.598667 |
| HF Energy | -2773.906695 |
| Nuclear repulsion energy | 240.709978 |
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/6-31+G**
| 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' |
1809 |
1685 |
264.20 |
|
|
|
| 2 |
A' |
902 |
841 |
25.03 |
|
|
|
| 3 |
A' |
739 |
689 |
179.50 |
|
|
|
| 4 |
A' |
543 |
506 |
1.06 |
|
|
|
| 5 |
A' |
231 |
215 |
0.15 |
|
|
|
| 6 |
A" |
361 |
336 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2292.8 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2136.0 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.
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Br1 |
0.000 |
0.931 |
0.000 |
| O2 |
-0.901 |
-0.713 |
0.000 |
| N3 |
-0.143 |
-1.852 |
0.000 |
| O4 |
1.026 |
-1.742 |
0.000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
| Br1 | | 1.8756 | 2.7868 | 2.8632 |
O2 | 1.8756 | | 1.3678 | 2.1839 | N3 | 2.7868 | 1.3678 | | 1.1735 | O4 | 2.8632 | 2.1839 | 1.1735 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Br1 |
O2 |
N3 |
117.610 |
|
O2 |
N3 |
O4 |
118.297 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability