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 | -25.979661 |
Energy at 298.15K | -25.980735 |
HF Energy | -25.820682 |
Nuclear repulsion energy | 15.759879 |
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' | 3620 | 3498 | 48.50 | |||
2 | A' | 1181 | 1142 | 0.03 | |||
3 | A' | 1103 | 1066 | 245.62 |
A | B | C |
---|---|---|
21.56846 | 1.05637 | 1.00704 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.058 | 0.817 | 0.000 |
O2 | 0.058 | -0.595 | 0.000 |
H3 | -0.869 | -0.954 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.4123 | 1.9986 | O2 | 1.4123 | 0.9937 | H3 | 1.9986 | 0.9937 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 111.145 |