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 | -130.164629 |
Energy at 298.15K | |
HF Energy | -129.819434 |
Nuclear repulsion energy | 30.657262 |
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' | 3104 | 2872 | 112.29 | |||
2 | A' | 1757 | 1626 | 49.56 | |||
3 | A' | 1661 | 1537 | 14.50 |
A | B | C |
---|---|---|
19.25042 | 1.44463 | 1.34378 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.929 | 0.910 | 0.000 |
N2 | 0.062 | 0.577 | 0.000 |
O3 | 0.062 | -0.619 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0458 | 1.8221 | N2 | 1.0458 | 1.1953 | O3 | 1.8221 | 1.1953 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 108.604 |