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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -130.193299 |
Energy at 298.15K | |
HF Energy | -129.809511 |
Nuclear repulsion energy | 30.180657 |
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' | 2958 | 2958 | 113.87 | |||
2 | A' | 1647 | 1647 | 56.26 | |||
3 | A' | 1564 | 1564 | 8.49 |
A | B | C |
---|---|---|
18.51468 | 1.40142 | 1.30281 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.947 | 0.916 | 0.000 |
N2 | 0.063 | 0.587 | 0.000 |
O3 | 0.063 | -0.628 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0620 | 1.8446 | N2 | 1.0620 | 1.2146 | O3 | 1.8446 | 1.2146 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 108.044 |