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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 | -189.028717 |
| Energy at 298.15K | |
| HF Energy | -189.028717 |
| Nuclear repulsion energy | 121.277508 |
| A | B | C |
|---|---|---|
| 0.53658 | 0.22199 | 0.16701 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.627 | -0.789 |
| N2 | 0.000 | -0.627 | -0.789 |
| C3 | 0.000 | 1.364 | 0.504 |
| C4 | 0.000 | -1.364 | 0.504 |
| H5 | 0.000 | 2.439 | 0.277 |
| H6 | 0.000 | -2.439 | 0.277 |
| H7 | -0.892 | 1.121 | 1.110 |
| H8 | 0.892 | 1.121 | 1.110 |
| H9 | 0.892 | -1.121 | 1.110 |
| H10 | -0.892 | -1.121 | 1.110 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2538 | 1.4881 | 2.3740 | 2.1018 | 3.2454 | 2.1548 | 2.1548 | 2.7301 | 2.7301 | N2 | 1.2538 | 2.3740 | 1.4881 | 3.2454 | 2.1018 | 2.7301 | 2.7301 | 2.1548 | 2.1548 | C3 | 1.4881 | 2.3740 | 2.7287 | 1.0979 | 3.8096 | 1.1057 | 1.1057 | 2.7089 | 2.7089 | C4 | 2.3740 | 1.4881 | 2.7287 | 3.8096 | 1.0979 | 2.7089 | 2.7089 | 1.1057 | 1.1057 | H5 | 2.1018 | 3.2454 | 1.0979 | 3.8096 | 4.8770 | 1.7962 | 1.7962 | 3.7625 | 3.7625 | H6 | 3.2454 | 2.1018 | 3.8096 | 1.0979 | 4.8770 | 3.7625 | 3.7625 | 1.7962 | 1.7962 | H7 | 2.1548 | 2.7301 | 1.1057 | 2.7089 | 1.7962 | 3.7625 | 1.7847 | 2.8650 | 2.2412 | H8 | 2.1548 | 2.7301 | 1.1057 | 2.7089 | 1.7962 | 3.7625 | 1.7847 | 2.2412 | 2.8650 | H9 | 2.7301 | 2.1548 | 2.7089 | 1.1057 | 3.7625 | 1.7962 | 2.8650 | 2.2412 | 1.7847 | H10 | 2.7301 | 2.1548 | 2.7089 | 1.1057 | 3.7625 | 1.7962 | 2.2412 | 2.8650 | 1.7847 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.705 | N1 | C3 | H5 | 107.779 | |
| N1 | C3 | H7 | 111.504 | N1 | C3 | H8 | 111.504 | |
| N2 | N1 | C3 | 119.705 | N2 | C4 | H6 | 107.779 | |
| N2 | C4 | H9 | 111.504 | N2 | C4 | H10 | 111.504 | |
| H5 | C3 | H7 | 109.201 | H5 | C3 | H8 | 109.201 | |
| H6 | C4 | H9 | 109.201 | H6 | C4 | H10 | 109.201 | |
| H7 | C3 | H8 | 107.618 | H9 | C4 | H10 | 107.618 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | -0.155 | |||
| 2 | N | -0.155 | |||
| 3 | C | -0.275 | |||
| 4 | C | -0.275 | |||
| 5 | H | 0.149 | |||
| 6 | H | 0.149 | |||
| 7 | H | 0.140 | |||
| 8 | H | 0.140 | |||
| 9 | H | 0.140 | |||
| 10 | H | 0.140 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 3.136 | 3.136 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
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| x | y | z | |
|---|---|---|---|
| x | 4.074 | 0.000 | 0.000 |
| y | 0.000 | 7.327 | 0.000 |
| z | 0.000 | 0.000 | 4.981 |
| <r2> | 80.647 |
|---|---|
| (<r2>)1/2 | 8.980 |