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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 | -189.093708 |
| Energy at 298.15K | |
| HF Energy | -189.093708 |
| Nuclear repulsion energy | 121.857421 |
| A | B | C |
|---|---|---|
| 0.54258 | 0.22381 | 0.16858 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.623 | -0.784 |
| N2 | 0.000 | -0.623 | -0.784 |
| C3 | 0.000 | 1.360 | 0.501 |
| C4 | 0.000 | -1.360 | 0.501 |
| H5 | 0.000 | 2.429 | 0.272 |
| H6 | 0.000 | -2.429 | 0.272 |
| H7 | -0.890 | 1.114 | 1.103 |
| H8 | 0.890 | 1.114 | 1.103 |
| H9 | 0.890 | -1.114 | 1.103 |
| H10 | -0.890 | -1.114 | 1.103 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2452 | 1.4816 | 2.3624 | 2.0928 | 3.2296 | 2.1432 | 2.1432 | 2.7144 | 2.7144 | N2 | 1.2452 | 2.3624 | 1.4816 | 3.2296 | 2.0928 | 2.7144 | 2.7144 | 2.1432 | 2.1432 | C3 | 1.4816 | 2.3624 | 2.7193 | 1.0941 | 3.7961 | 1.1022 | 1.1022 | 2.6971 | 2.6971 | C4 | 2.3624 | 1.4816 | 2.7193 | 3.7961 | 1.0941 | 2.6971 | 2.6971 | 1.1022 | 1.1022 | H5 | 2.0928 | 3.2296 | 1.0941 | 3.7961 | 4.8589 | 1.7925 | 1.7925 | 3.7470 | 3.7470 | H6 | 3.2296 | 2.0928 | 3.7961 | 1.0941 | 4.8589 | 3.7470 | 3.7470 | 1.7925 | 1.7925 | H7 | 2.1432 | 2.7144 | 1.1022 | 2.6971 | 1.7925 | 3.7470 | 1.7809 | 2.8525 | 2.2283 | H8 | 2.1432 | 2.7144 | 1.1022 | 2.6971 | 1.7925 | 3.7470 | 1.7809 | 2.2283 | 2.8525 | H9 | 2.7144 | 2.1432 | 2.6971 | 1.1022 | 3.7470 | 1.7925 | 2.8525 | 2.2283 | 1.7809 | H10 | 2.7144 | 2.1432 | 2.6971 | 1.1022 | 3.7470 | 1.7925 | 2.2283 | 2.8525 | 1.7809 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.834 | N1 | C3 | H5 | 107.736 | |
| N1 | C3 | H7 | 111.249 | N1 | C3 | H8 | 111.249 | |
| N2 | N1 | C3 | 119.834 | N2 | C4 | H6 | 107.736 | |
| N2 | C4 | H9 | 111.249 | N2 | C4 | H10 | 111.249 | |
| H5 | C3 | H7 | 109.400 | H5 | C3 | H8 | 109.400 | |
| H6 | C4 | H9 | 109.400 | H6 | C4 | H10 | 109.400 | |
| H7 | C3 | H8 | 107.789 | H9 | C4 | H10 | 107.789 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | -0.196 | |||
| 2 | N | -0.196 | |||
| 3 | C | -0.507 | |||
| 4 | C | -0.507 | |||
| 5 | H | 0.237 | |||
| 6 | H | 0.237 | |||
| 7 | H | 0.234 | |||
| 8 | H | 0.234 | |||
| 9 | H | 0.234 | |||
| 10 | H | 0.234 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 3.137 | 3.137 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
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| x | y | z | |
|---|---|---|---|
| x | 5.410 | 0.000 | 0.000 |
| y | 0.000 | 8.840 | 0.000 |
| z | 0.000 | 0.000 | 6.889 |
| <r2> | 80.534 |
|---|---|
| (<r2>)1/2 | 8.974 |