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 | -129.266337 |
Energy at 298.15K | -129.267409 |
HF Energy | -129.080710 |
Nuclear repulsion energy | 26.956883 |
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' | 3496 | 3496 | 17.57 | |||
2 | A' | 1240 | 1240 | 34.85 | |||
3 | A' | 1041 | 1041 | 137.64 |
A | B | C |
---|---|---|
20.18529 | 1.04874 | 0.99694 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.060 | 0.819 | 0.000 |
O2 | 0.060 | -0.605 | 0.000 |
H3 | -0.894 | -0.888 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.4243 | 1.9554 | O2 | 1.4243 | 0.9945 | H3 | 1.9554 | 0.9945 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.529 |