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 | 3A" |
hartrees | |
---|---|
Energy at 0K | -130.150245 |
Energy at 298.15K | -130.151340 |
HF Energy | -129.830034 |
Nuclear repulsion energy | 28.778289 |
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' | 3765 | 3596 | 45.94 | |||
2 | A' | 1298 | 1240 | 11.48 | |||
3 | A' | 1204 | 1150 | 202.22 |
A | B | C |
---|---|---|
22.07644 | 1.20925 | 1.14645 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.057 | 0.763 | 0.000 |
O2 | 0.057 | -0.559 | 0.000 |
H3 | -0.857 | -0.869 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3221 | 1.8710 | O2 | 1.3221 | 0.9658 | H3 | 1.8710 | 0.9658 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 108.729 |