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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| A | B | C |
|---|---|---|
| 0.32085 | 0.31397 | 0.15864 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rNN | 1.351 | 7 | 9 | 1976Hellwege(II/7) | |||
| rCN | 1.332 | 6 | 7 | 1976Hellwege(II/7) | |||
| rCC | 1.417 | 4 | 6 | 1976Hellwege(II/7) | |||
| rCC | 1.374 | 2 | 4 | 1976Hellwege(II/7) | |||
| rCN | 1.360 | 2 | 9 | 1976Hellwege(II/7) | |||
| rNH | 1.002 | 8 | 9 | 1976Hellwege(II/7) | |||
| rCH | 1.083 | 5 | 6 | 1976Hellwege(II/7) | C with =N | ||
| rCH | 1.080 | 3 | 4 | 1976Hellwege(II/7) | with =C, no N | ||
| rCH | 1.082 | 1 | 2 | 1976Hellwege(II/7) | with =C and N | ||
| aCNN | 104.1 | 2 | 9 | 7 | 1976Hellwege(II/7) | ||
| aCCN | 112 | 4 | 6 | 7 | 1976Hellwege(II/7) | ||
| aCCC | 104.5 | 2 | 4 | 6 | 1976Hellwege(II/7) | ||
| aCCN | 106.4 | 4 | 2 | 9 | 1976Hellwege(II/7) | ||
| aCNN | 113 | 2 | 9 | 7 | 1976Hellwege(II/7) | ||
| aHCN | 119.3 | 5 | 6 | 7 | 1976Hellwege(II/7) | ||
| aHCC | 127.9 | 3 | 4 | 6 | 1976Hellwege(II/7) | ||
| aHCN | 121.4 | 1 | 2 | 9 | 1976Hellwege(II/7) | ||
| aHNN | 118.4 | 7 | 9 | 8 | 1976Hellwege(II/7) | ||
| Bond Type | Count |
|---|---|
| H-C | 3 |
| H-N | 1 |
| C-C | 1 |
| C=C | 1 |
| C-N | 1 |
| C=N | 1 |
| N-N | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 2.1058 | 0.7427 | 0.0000 |
| C2 | 1.1145 | 0.3089 | 0.0000 |
| H3 | 1.2784 | -1.8907 | 0.0000 |
| C4 | 0.6770 | -0.9936 | 0.0000 |
| H5 | -1.4718 | -1.6882 | 0.0000 |
| C6 | -0.7364 | -0.8931 | 0.0000 |
| N7 | -1.1466 | 0.3741 | 0.0000 |
| H8 | -0.2175 | 2.0664 | 0.0000 |
| N9 | 0.0000 | 1.0883 | 0.0000 |
| H1 | C2 | H3 | C4 | H5 | C6 | N7 | H8 | N9 | |
|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0820 | 2.7603 | 2.2485 | 4.3252 | 3.2793 | 3.2731 | 2.6739 | 2.1339 | |
| C2 | 1.0820 | 2.2057 | 1.3740 | 3.2676 | 2.2070 | 2.2620 | 2.2052 | 1.3600 | |
| H3 | 2.7603 | 2.2057 | 1.0800 | 2.7576 | 2.2482 | 3.3181 | 4.2304 | 3.2417 | |
| C4 | 2.2485 | 1.3740 | 1.0800 | 2.2583 | 1.4170 | 2.2795 | 3.1881 | 2.1892 | |
| H5 | 4.3252 | 3.2676 | 2.7576 | 2.2583 | 1.0830 | 2.0878 | 3.9586 | 3.1424 | |
| C6 | 3.2793 | 2.2070 | 2.2482 | 1.4170 | 1.0830 | 1.3320 | 3.0047 | 2.1138 | |
| N7 | 3.2731 | 2.2620 | 3.3181 | 2.2795 | 2.0878 | 1.3320 | 1.9305 | 1.3508 | |
| H8 | 2.6739 | 2.2052 | 4.2304 | 3.1881 | 3.9586 | 3.0047 | 1.9305 | 1.0020 | |
| N9 | 2.1339 | 1.3600 | 3.2417 | 2.1892 | 3.1424 | 2.1138 | 1.3508 | 1.0020 |
| squib | reference | DOI |
|---|---|---|
| 1974Nyg/Chr:401 | L Nygaard, D Christen, JT Nielsen, EJ Pedersen, O Snerling, E Vestergaard, GO Sorensen "J. Mol. Struct. 22 (1974) 401-413 | 10.1016/0022-2860(74)85010-6 |
| 1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |
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