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 | -2699.563106 |
Energy at 298.15K | -2699.566628 |
HF Energy | -2699.087882 |
Nuclear repulsion energy | 138.749678 |
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' | 1918 | 1815 | 804.23 | |||
2 | A' | 583 | 552 | 63.35 | |||
3 | A' | 295 | 279 | 37.04 |
A | B | C |
---|---|---|
2.74553 | 0.12461 | 0.11920 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.490 | -1.356 | 0.000 |
Br2 | 0.000 | 0.738 | 0.000 |
O3 | -0.429 | -2.043 | 0.000 |
N1 | Br2 | O3 | |
---|---|---|---|
N1 | 2.1508 | 1.1478 | Br2 | 2.1508 | 2.8141 | O3 | 1.1478 | 2.8141 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | N1 | O3 | 113.589 |