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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 | -188.957198 |
| Energy at 298.15K | |
| HF Energy | -188.957198 |
| Nuclear repulsion energy | 119.603881 |
| A | B | C |
|---|---|---|
| 0.52603 | 0.21324 | 0.16111 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.636 | -0.796 |
| N2 | 0.000 | -0.636 | -0.796 |
| C3 | 0.000 | 1.397 | 0.513 |
| C4 | 0.000 | -1.397 | 0.513 |
| H5 | 0.000 | 2.465 | 0.263 |
| H6 | 0.000 | -2.465 | 0.263 |
| H7 | -0.896 | 1.160 | 1.117 |
| H8 | 0.896 | 1.160 | 1.117 |
| H9 | 0.896 | -1.160 | 1.117 |
| H10 | -0.896 | -1.160 | 1.117 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2715 | 1.5143 | 2.4178 | 2.1132 | 3.2761 | 2.1765 | 2.1765 | 2.7724 | 2.7724 | N2 | 1.2715 | 2.4178 | 1.5143 | 3.2761 | 2.1132 | 2.7724 | 2.7724 | 2.1765 | 2.1765 | C3 | 1.5143 | 2.4178 | 2.7940 | 1.0965 | 3.8696 | 1.1063 | 1.1063 | 2.7754 | 2.7754 | C4 | 2.4178 | 1.5143 | 2.7940 | 3.8696 | 1.0965 | 2.7754 | 2.7754 | 1.1063 | 1.1063 | H5 | 2.1132 | 3.2761 | 1.0965 | 3.8696 | 4.9291 | 1.7988 | 1.7988 | 3.8297 | 3.8297 | H6 | 3.2761 | 2.1132 | 3.8696 | 1.0965 | 4.9291 | 3.8297 | 3.8297 | 1.7988 | 1.7988 | H7 | 2.1765 | 2.7724 | 1.1063 | 2.7754 | 1.7988 | 3.8297 | 1.7915 | 2.9304 | 2.3190 | H8 | 2.1765 | 2.7724 | 1.1063 | 2.7754 | 1.7988 | 3.8297 | 1.7915 | 2.3190 | 2.9304 | H9 | 2.7724 | 2.1765 | 2.7754 | 1.1063 | 3.8297 | 1.7988 | 2.9304 | 2.3190 | 1.7915 | H10 | 2.7724 | 2.1765 | 2.7754 | 1.1063 | 3.8297 | 1.7988 | 2.3190 | 2.9304 | 1.7915 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 120.179 | N1 | C3 | H5 | 106.988 | |
| N1 | C3 | H7 | 111.362 | N1 | C3 | H8 | 111.362 | |
| N2 | N1 | C3 | 120.179 | N2 | C4 | H6 | 106.988 | |
| N2 | C4 | H9 | 111.362 | N2 | C4 | H10 | 111.362 | |
| H5 | C3 | H7 | 109.490 | H5 | C3 | H8 | 109.490 | |
| H6 | C4 | H9 | 109.490 | H6 | C4 | H10 | 109.490 | |
| H7 | C3 | H8 | 108.129 | H9 | C4 | H10 | 108.129 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | -0.151 | |||
| 2 | N | -0.151 | |||
| 3 | C | -0.396 | |||
| 4 | C | -0.396 | |||
| 5 | H | 0.195 | |||
| 6 | H | 0.195 | |||
| 7 | H | 0.176 | |||
| 8 | H | 0.176 | |||
| 9 | H | 0.176 | |||
| 10 | H | 0.176 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 3.636 | 3.636 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
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| x | y | z | |
|---|---|---|---|
| x | 3.915 | 0.000 | 0.000 |
| y | 0.000 | 7.373 | 0.000 |
| z | 0.000 | 0.000 | 4.899 |
| <r2> | 83.093 |
|---|---|
| (<r2>)1/2 | 9.116 |