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 |
---|---|---|
0.09557 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCN | 1.158 | 3 | 6 | 1977Bak/Sva:153-156 | |||
rCC | 1.460 | 1 | 3 | 1977Bak/Sva:153-156 | |||
rCH | 1.100 | 1 | 2 | 1977Bak/Sva:153-156 | |||
aHCC | 106.59 | 2 | 1 | 3 | 1977Bak/Sva:153-156 | ||
aCCN | 177 | 1 | 3 | 6 | 1977Bak/Sva:153-156 |
Bond Type | Count |
---|---|
H-C | 1 |
C-C | 3 |
C#N | 3 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | 0.4537 |
H2 | 0.0000 | 0.0000 | 1.5537 |
C3 | 0.0000 | 1.3992 | 0.0369 |
C4 | 1.2118 | -0.6996 | 0.0369 |
C5 | -1.2118 | -0.6996 | 0.0369 |
N6 | 0.0000 | 2.5248 | -0.2352 |
N7 | 2.1865 | -1.2624 | -0.2352 |
N8 | -2.1865 | -1.2624 | -0.2352 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1000 | 1.4600 | 1.4600 | 1.4600 | 2.6171 | 2.6171 | 2.6171 | |
H2 | 1.1000 | 2.0637 | 2.0637 | 2.0637 | 3.0943 | 3.0943 | 3.0943 | |
C3 | 1.4600 | 2.0637 | 2.4235 | 2.4235 | 1.1580 | 3.4553 | 3.4553 | |
C4 | 1.4600 | 2.0637 | 2.4235 | 2.4235 | 3.4553 | 1.1580 | 3.4553 | |
C5 | 1.4600 | 2.0637 | 2.4235 | 2.4235 | 3.4553 | 3.4553 | 1.1580 | |
N6 | 2.6171 | 3.0943 | 1.1580 | 3.4553 | 3.4553 | 4.3731 | 4.3731 | |
N7 | 2.6171 | 3.0943 | 3.4553 | 1.1580 | 3.4553 | 4.3731 | 4.3731 | |
N8 | 2.6171 | 3.0943 | 3.4553 | 3.4553 | 1.1580 | 4.3731 | 4.3731 |
squib | reference | DOI |
---|---|---|
1977Bak/Sva:153-156 | R Bak, H Svanholt "THE EXISTENCE OF GASEOUS CYANOFORM AS OBSERVED BY MICROWAVE SPECTRA" Journal of Molecular Structure. 37 (1977) 153-156 | 10.1016/0022-2860(77)87015-4 |
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