Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -142.586642 |
Energy at 298.15K | -142.589973 |
HF Energy | -142.264885 |
Nuclear repulsion energy | 45.380226 |
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' | 1525 | 1472 | 455.95 | |||
2 | A' | 459 | 443 | 39.85 | |||
3 | A' | 223 | 215 | 42.57 |
A | B | C |
---|---|---|
2.56904 | 0.10629 | 0.10206 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.507 | -1.465 | 0.000 |
Br2 | 0.000 | 0.799 | 0.000 |
O3 | -0.444 | -2.215 | 0.000 |
N1 | Br2 | O3 | |
---|---|---|---|
N1 | 2.3200 | 1.2108 | Br2 | 2.3200 | 3.0462 | O3 | 1.2108 | 3.0462 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | N1 | O3 | 115.639 |