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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 | -189.277562 |
| Energy at 298.15K | |
| HF Energy | -189.277562 |
| Nuclear repulsion energy | 121.828267 |
| A | B | C |
|---|---|---|
| 0.53943 | 0.22422 | 0.16846 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.623 | -0.787 |
| N2 | 0.000 | -0.623 | -0.787 |
| C3 | 0.000 | 1.358 | 0.505 |
| C4 | 0.000 | -1.358 | 0.505 |
| H5 | 0.000 | 2.423 | 0.275 |
| H6 | 0.000 | -2.423 | 0.275 |
| H7 | -0.889 | 1.115 | 1.101 |
| H8 | 0.889 | 1.115 | 1.101 |
| H9 | 0.889 | -1.115 | 1.101 |
| H10 | -0.889 | -1.115 | 1.101 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2466 | 1.4860 | 2.3653 | 2.0899 | 3.2264 | 2.1431 | 2.1431 | 2.7152 | 2.7152 | N2 | 1.2466 | 2.3653 | 1.4860 | 3.2264 | 2.0899 | 2.7152 | 2.7152 | 2.1431 | 2.1431 | C3 | 1.4860 | 2.3653 | 2.7164 | 1.0897 | 3.7886 | 1.0971 | 1.0971 | 2.6944 | 2.6944 | C4 | 2.3653 | 1.4860 | 2.7164 | 3.7886 | 1.0897 | 2.6944 | 2.6944 | 1.0971 | 1.0971 | H5 | 2.0899 | 3.2264 | 1.0897 | 3.7886 | 4.8468 | 1.7842 | 1.7842 | 3.7403 | 3.7403 | H6 | 3.2264 | 2.0899 | 3.7886 | 1.0897 | 4.8468 | 3.7403 | 3.7403 | 1.7842 | 1.7842 | H7 | 2.1431 | 2.7152 | 1.0971 | 2.6944 | 1.7842 | 3.7403 | 1.7770 | 2.8511 | 2.2295 | H8 | 2.1431 | 2.7152 | 1.0971 | 2.6944 | 1.7842 | 3.7403 | 1.7770 | 2.2295 | 2.8511 | H9 | 2.7152 | 2.1431 | 2.6944 | 1.0971 | 3.7403 | 1.7842 | 2.8511 | 2.2295 | 1.7770 | H10 | 2.7152 | 2.1431 | 2.6944 | 1.0971 | 3.7403 | 1.7842 | 2.2295 | 2.8511 | 1.7770 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.641 | N1 | C3 | H5 | 107.465 | |
| N1 | C3 | H7 | 111.237 | N1 | C3 | H8 | 111.237 | |
| N2 | N1 | C3 | 119.641 | N2 | C4 | H6 | 107.465 | |
| N2 | C4 | H9 | 111.237 | N2 | C4 | H10 | 111.237 | |
| H5 | C3 | H7 | 109.356 | H5 | C3 | H8 | 109.356 | |
| H6 | C4 | H9 | 109.356 | H6 | C4 | H10 | 109.356 | |
| H7 | C3 | H8 | 108.166 | H9 | C4 | H10 | 108.166 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | -0.170 | |||
| 2 | N | -0.170 | |||
| 3 | C | -0.266 | |||
| 4 | C | -0.266 | |||
| 5 | H | 0.154 | |||
| 6 | H | 0.154 | |||
| 7 | H | 0.141 | |||
| 8 | H | 0.141 | |||
| 9 | H | 0.141 | |||
| 10 | H | 0.141 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 3.215 | 3.215 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
| x | y | z | |
|---|---|---|---|
| x | 4.024 | 0.000 | 0.000 |
| y | 0.000 | 7.130 | 0.000 |
| z | 0.000 | 0.000 | 4.842 |
| <r2> | 80.019 |
|---|---|
| (<r2>)1/2 | 8.945 |