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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -148.578338 |
Energy at 298.15K | |
Nuclear repulsion energy | 61.318652 |
A | B | C |
---|---|---|
9.21095 | 0.37940 | 0.36439 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.137 |
N2 | 0.000 | 0.000 | 0.152 |
N3 | 0.000 | 0.000 | 1.293 |
H4 | 0.000 | 0.953 | -1.645 |
H5 | 0.000 | -0.953 | -1.645 |
C1 | N2 | N3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.2882 | 2.4296 | 1.0799 | 1.0799 | N2 | 1.2882 | 1.1413 | 2.0335 | 2.0335 | N3 | 2.4296 | 1.1413 | 3.0885 | 3.0885 | H4 | 1.0799 | 2.0335 | 3.0885 | 1.9058 | H5 | 1.0799 | 2.0335 | 3.0885 | 1.9058 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 180.000 | N2 | C1 | H4 | 118.074 | |
N2 | C1 | H5 | 118.074 | H4 | C1 | H5 | 123.852 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.395 | |||
2 | N | 0.182 | |||
3 | N | -0.216 | |||
4 | H | 0.214 | |||
5 | H | 0.214 |