Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 3A" |
hartrees | |
---|---|
Energy at 0K | -130.178039 |
Energy at 298.15K | -130.179125 |
HF Energy | -129.836890 |
Nuclear repulsion energy | 28.604392 |
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' | 3767 | 3653 | ||||
2 | A' | 1238 | 1200 | ||||
3 | A' | 1144 | 1110 |
A | B | C |
---|---|---|
21.22565 | 1.19650 | 1.13265 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.058 | 0.767 | 0.000 |
O2 | 0.058 | -0.566 | 0.000 |
H3 | -0.872 | -0.836 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3329 | 1.8528 | O2 | 1.3329 | 0.9684 | H3 | 1.8528 | 0.9684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.161 |