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 | -130.381008 |
Energy at 298.15K | -130.382133 |
Nuclear repulsion energy | 30.170688 |
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' | 3025 | 2877 | 103.06 | |||
2 | A' | 1589 | 1511 | 35.82 | |||
3 | A' | 1492 | 1419 | 8.88 |
A | B | C |
---|---|---|
18.82617 | 1.39692 | 1.30043 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.938 | 0.906 | 0.000 |
N2 | 0.063 | 0.589 | 0.000 |
O3 | 0.063 | -0.629 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0492 | 1.8321 | N2 | 1.0492 | 1.2180 | O3 | 1.8321 | 1.2180 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 107.580 |