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 | 2B1 |
hartrees | |
---|---|
Energy at 0K | -55.732808 |
Energy at 298.15K | |
HF Energy | -55.574290 |
Nuclear repulsion energy | 7.557302 |
A | B | C |
---|---|---|
22.97142 | 13.17372 | 8.37233 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.143 |
H2 | 0.000 | 0.797 | -0.502 |
H3 | 0.000 | -0.797 | -0.502 |
N1 | H2 | H3 | |
---|---|---|---|
N1 | 1.0253 | 1.0253 | H2 | 1.0253 | 1.5936 | H3 | 1.0253 | 1.5936 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 101.988 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.341 | |||
2 | H | 0.171 | |||
3 | H | 0.171 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 6.024 |
---|---|
(<r2>)1/2 | 2.454 |