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 | -130.281738 |
Energy at 298.15K | -130.282828 |
HF Energy | -129.862413 |
Nuclear repulsion energy | 28.793544 |
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' | 3775 | 3588 | 81.29 | |||
2 | A' | 1267 | 1205 | 1.43 | |||
3 | A' | 1166 | 1108 | 181.38 |
A | B | C |
---|---|---|
21.77448 | 1.21192 | 1.14803 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.057 | 0.762 | 0.000 |
O2 | 0.057 | -0.560 | 0.000 |
H3 | -0.862 | -0.852 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3223 | 1.8574 | O2 | 1.3223 | 0.9649 | H3 | 1.8574 | 0.9649 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 107.578 |