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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 |
|---|---|---|
| 0.20830 | 0.19890 | 0.10180 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCN | 1.341 | 3 | 10 | 1987Kuchitsu(II/15) | |||
| rCC | 1.396 | 1 | 4 | 1987Kuchitsu(II/15) | |||
| rCC | 1.375 | 1 | 2 | 1987Kuchitsu(II/15) | |||
| rCH | 1.064 | 1 | 5 | 1987Kuchitsu(II/15) | C away from N | ||
| aCNN | 119.3 | 4 | 9 | 10 | 1987Kuchitsu(II/15) | ||
| aHCC | 124.6 | 2 | 3 | 7 | 1987Kuchitsu(II/15) | from =C | |
| aHCC | 122.7 | 4 | 1 | 5 | 1987Kuchitsu(II/15) | to =C | |
| aCCN | 123.7 | 1 | 4 | 9 | 1987Kuchitsu(II/15) | ||
| aCCC | 117 | 1 | 2 | 3 | 1987Kuchitsu(II/15) | ||
| aHCC | 120.3 | 1 | 2 | 6 | 1987Kuchitsu(II/15) | by symmetry | |
| aHCN | 111.7 | 7 | 3 | 10 | 1987Kuchitsu(II/15) | by symmetry | |
| Bond Type | Count |
|---|---|
| H-C | 4 |
| C:C | 3 |
| C:N | 2 |
| N:N | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.6875 | 1.1820 |
| C2 | 0.0000 | -0.6875 | 1.1820 |
| C3 | 0.0000 | -1.3213 | -0.0618 |
| C4 | 0.0000 | 1.3213 | -0.0618 |
| H5 | 0.0000 | 1.2243 | 2.1007 |
| H6 | 0.0000 | -1.2243 | 2.1007 |
| H7 | 0.0000 | -2.3759 | -0.2026 |
| H8 | 0.0000 | 2.3759 | -0.2026 |
| N9 | 0.0000 | 0.6650 | -1.2313 |
| N10 | 0.0000 | -0.6650 | -1.2313 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3750 | 2.3627 | 1.3960 | 1.0640 | 2.1211 | 3.3618 | 2.1835 | 2.4134 | 2.7665 | |
| C2 | 1.3750 | 1.3960 | 2.3627 | 2.1211 | 1.0640 | 2.1835 | 3.3618 | 2.7665 | 2.4134 | |
| C3 | 2.3627 | 1.3960 | 2.6425 | 3.3401 | 2.1647 | 1.0640 | 3.6999 | 2.3050 | 1.3410 | |
| C4 | 1.3960 | 2.3627 | 2.6425 | 2.1647 | 3.3401 | 3.6999 | 1.0640 | 1.3410 | 2.3050 | |
| H5 | 1.0640 | 2.1211 | 3.3401 | 2.1647 | 2.4486 | 4.2739 | 2.5751 | 3.3786 | 3.8303 | |
| H6 | 2.1211 | 1.0640 | 2.1647 | 3.3401 | 2.4486 | 2.5751 | 4.2739 | 3.8303 | 3.3786 | |
| H7 | 3.3618 | 2.1835 | 1.0640 | 3.6999 | 4.2739 | 2.5751 | 4.7518 | 3.2102 | 1.9964 | |
| H8 | 2.1835 | 3.3618 | 3.6999 | 1.0640 | 2.5751 | 4.2739 | 4.7518 | 1.9964 | 3.2102 | |
| N9 | 2.4134 | 2.7665 | 2.3050 | 1.3410 | 3.3786 | 3.8303 | 3.2102 | 1.9964 | 1.3300 | |
| N10 | 2.7665 | 2.4134 | 1.3410 | 2.3050 | 3.8303 | 3.3786 | 1.9964 | 3.2102 | 1.3300 |
| squib | reference | DOI |
|---|---|---|
| 1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 | |
| 1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. |
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