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 | -2702.184396 |
Energy at 298.15K | -2702.187877 |
HF Energy | -2701.612221 |
Nuclear repulsion energy | 137.731765 |
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' | 1816 | 1764 | ||||
2 | A' | 546 | 530 | ||||
3 | A' | 274 | 266 |
A | B | C |
---|---|---|
2.77269 | 0.12233 | 0.11716 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.488 | -1.364 | 0.000 |
Br2 | 0.000 | 0.745 | 0.000 |
O3 | -0.427 | -2.065 | 0.000 |
N1 | Br2 | O3 | |
---|---|---|---|
N1 | 2.1643 | 1.1531 | Br2 | 2.1643 | 2.8423 | O3 | 1.1531 | 2.8423 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | N1 | O3 | 114.435 |