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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 | -189.089541 |
| Energy at 298.15K | |
| HF Energy | -189.089541 |
| Nuclear repulsion energy | 121.843990 |
| A | B | C |
|---|---|---|
| 0.54100 | 0.22423 | 0.16866 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.623 | -0.785 |
| N2 | 0.000 | -0.623 | -0.785 |
| C3 | 0.000 | 1.358 | 0.502 |
| C4 | 0.000 | -1.358 | 0.502 |
| H5 | 0.000 | 2.428 | 0.275 |
| H6 | 0.000 | -2.428 | 0.275 |
| H7 | -0.890 | 1.112 | 1.104 |
| H8 | 0.890 | 1.112 | 1.104 |
| H9 | 0.890 | -1.112 | 1.104 |
| H10 | -0.890 | -1.112 | 1.104 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2454 | 1.4825 | 2.3622 | 2.0939 | 3.2300 | 2.1450 | 2.1450 | 2.7149 | 2.7149 | N2 | 1.2454 | 2.3622 | 1.4825 | 3.2300 | 2.0939 | 2.7149 | 2.7149 | 2.1450 | 2.1450 | C3 | 1.4825 | 2.3622 | 2.7159 | 1.0942 | 3.7931 | 1.1023 | 1.1023 | 2.6936 | 2.6936 | C4 | 2.3622 | 1.4825 | 2.7159 | 3.7931 | 1.0942 | 2.6936 | 2.6936 | 1.1023 | 1.1023 | H5 | 2.0939 | 3.2300 | 1.0942 | 3.7931 | 4.8567 | 1.7923 | 1.7923 | 3.7435 | 3.7435 | H6 | 3.2300 | 2.0939 | 3.7931 | 1.0942 | 4.8567 | 3.7435 | 3.7435 | 1.7923 | 1.7923 | H7 | 2.1450 | 2.7149 | 1.1023 | 2.6936 | 1.7923 | 3.7435 | 1.7802 | 2.8488 | 2.2241 | H8 | 2.1450 | 2.7149 | 1.1023 | 2.6936 | 1.7923 | 3.7435 | 1.7802 | 2.2241 | 2.8488 | H9 | 2.7149 | 2.1450 | 2.6936 | 1.1023 | 3.7435 | 1.7923 | 2.8488 | 2.2241 | 1.7802 | H10 | 2.7149 | 2.1450 | 2.6936 | 1.1023 | 3.7435 | 1.7923 | 2.2241 | 2.8488 | 1.7802 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.732 | N1 | C3 | H5 | 107.754 | |
| N1 | C3 | H7 | 111.317 | N1 | C3 | H8 | 111.317 | |
| N2 | N1 | C3 | 119.732 | N2 | C4 | H6 | 107.754 | |
| N2 | C4 | H9 | 111.317 | N2 | C4 | H10 | 111.317 | |
| H5 | C3 | H7 | 109.363 | H5 | C3 | H8 | 109.363 | |
| H6 | C4 | H9 | 109.363 | H6 | C4 | H10 | 109.363 | |
| H7 | C3 | H8 | 107.705 | H9 | C4 | H10 | 107.705 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | -0.093 | |||
| 2 | N | -0.093 | |||
| 3 | C | -0.200 | |||
| 4 | C | -0.200 | |||
| 5 | H | 0.111 | |||
| 6 | H | 0.111 | |||
| 7 | H | 0.091 | |||
| 8 | H | 0.091 | |||
| 9 | H | 0.091 | |||
| 10 | H | 0.091 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 3.026 | 3.026 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
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| x | y | z | |
|---|---|---|---|
| x | 4.788 | 0.000 | 0.000 |
| y | 0.000 | 8.157 | 0.000 |
| z | 0.000 | 0.000 | 5.895 |
| <r2> | 80.298 |
|---|---|
| (<r2>)1/2 | 8.961 |