Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 3A" |
hartrees | |
---|---|
Energy at 0K | -130.108704 |
Energy at 298.15K | -130.109786 |
HF Energy | -129.795551 |
Nuclear repulsion energy | 28.234427 |
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' | 3611 | 3464 | ||||
2 | A' | 1251 | 1200 | ||||
3 | A' | 1121 | 1075 |
A | B | C |
---|---|---|
20.86087 | 1.16531 | 1.10366 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.059 | 0.777 | 0.000 |
O2 | 0.059 | -0.572 | 0.000 |
H3 | -0.880 | -0.861 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3492 | 1.8877 | O2 | 1.3492 | 0.9824 | H3 | 1.8877 | 0.9824 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 107.063 |