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 |
---|---|---|
0.18864 | 0.05160 | 0.04051 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.388 | 3 | 4 | 1976Hellwege(II/7) | |||
rCC | 1.396 | 4 | 6 | 1976Hellwege(II/7) | |||
rCC | 1.397 | 6 | 8 | 1976Hellwege(II/7) | |||
rCC | 1.451 | 2 | 3 | 1976Hellwege(II/7) | |||
rCN | 1.158 | 1 | 2 | 1976Hellwege(II/7) | |||
rCH | 1.080 | 4 | 9 | 1976Hellwege(II/7) | |||
rCH | 1.082 | 6 | 11 | 1976Hellwege(II/7) | |||
rCH | 1.080 | 8 | 13 | 1976Hellwege(II/7) | |||
aCCC | 121.62 | 4 | 3 | 5 | 1976Hellwege(II/7) | ||
aCCC | 119 | 3 | 4 | 6 | 1976Hellwege(II/7) | ||
aCCC | 120.06 | 4 | 6 | 8 | 1976Hellwege(II/7) | ||
aCCC | 120.05 | 6 | 8 | 7 | 1976Hellwege(II/7) | ||
aHCC | 120.36 | 6 | 4 | 9 | 1976Hellwege(II/7) | ||
aHCC | 120.01 | 4 | 6 | 11 | 1976Hellwege(II/7) |
Bond Type | Count |
---|---|
C#N | 1 |
C-C | 1 |
C:C | 6 |
H-C | 5 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.0000 | 0.0000 | -3.1385 |
C2 | 0.0000 | 0.0000 | -1.9803 |
C3 | 0.0000 | 0.0000 | -0.5295 |
C4 | 0.0000 | 1.2126 | 0.1451 |
C5 | 0.0000 | -1.2126 | 0.1451 |
C6 | 0.0000 | 1.2105 | 1.5407 |
C7 | 0.0000 | -1.2105 | 1.5407 |
C8 | 0.0000 | 0.0000 | 2.2390 |
H9 | 0.0000 | 2.1455 | -0.3995 |
H10 | 0.0000 | -2.1455 | -0.3995 |
H11 | 0.0000 | 2.1467 | 2.0834 |
H12 | 0.0000 | -2.1467 | 2.0834 |
H13 | 0.0000 | 0.0000 | 3.3186 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1582 | 2.6090 | 3.5003 | 3.5003 | 4.8332 | 4.8332 | 5.3775 | 3.4793 | 3.4793 | 5.6459 | 5.6459 | 6.4571 | |
C2 | 1.1582 | 1.4508 | 2.4470 | 2.4470 | 3.7233 | 3.7233 | 4.2193 | 2.6650 | 2.6650 | 4.5959 | 4.5959 | 5.2989 | |
C3 | 2.6090 | 1.4508 | 1.3876 | 1.3876 | 2.3981 | 2.3981 | 2.7685 | 2.1494 | 2.1494 | 3.3817 | 3.3817 | 3.8481 | |
C4 | 3.5003 | 2.4470 | 1.3876 | 2.4252 | 1.3956 | 2.7963 | 2.4197 | 1.0802 | 3.4020 | 2.1516 | 3.8784 | 3.3973 | |
C5 | 3.5003 | 2.4470 | 1.3876 | 2.4252 | 2.7963 | 1.3956 | 2.4197 | 3.4020 | 1.0802 | 3.8784 | 2.1516 | 3.3973 | |
C6 | 4.8332 | 3.7233 | 2.3981 | 1.3956 | 2.7963 | 2.4210 | 1.3975 | 2.1537 | 3.8765 | 1.0821 | 3.4008 | 2.1509 | |
C7 | 4.8332 | 3.7233 | 2.3981 | 2.7963 | 1.3956 | 2.4210 | 1.3975 | 3.8765 | 2.1537 | 3.4008 | 1.0821 | 2.1509 | |
C8 | 5.3775 | 4.2193 | 2.7685 | 2.4197 | 2.4197 | 1.3975 | 1.3975 | 3.4007 | 3.4007 | 2.1523 | 2.1523 | 1.0796 | |
H9 | 3.4793 | 2.6650 | 2.1494 | 1.0802 | 3.4020 | 2.1537 | 3.8765 | 3.4007 | 4.2910 | 2.4829 | 4.9586 | 4.2927 | |
H10 | 3.4793 | 2.6650 | 2.1494 | 3.4020 | 1.0802 | 3.8765 | 2.1537 | 3.4007 | 4.2910 | 4.9586 | 2.4829 | 4.2927 | |
H11 | 5.6459 | 4.5959 | 3.3817 | 2.1516 | 3.8784 | 1.0821 | 3.4008 | 2.1523 | 2.4829 | 4.9586 | 4.2934 | 2.4767 | |
H12 | 5.6459 | 4.5959 | 3.3817 | 3.8784 | 2.1516 | 3.4008 | 1.0821 | 2.1523 | 4.9586 | 2.4829 | 4.2934 | 2.4767 | |
H13 | 6.4571 | 5.2989 | 3.8481 | 3.3973 | 3.3973 | 2.1509 | 2.1509 | 1.0796 | 4.2927 | 4.2927 | 2.4767 | 2.4767 |
squib | reference | DOI |
---|---|---|
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. | |
2008Woh/Sch:119 | K Wohlfart, M Schnell, J-U Grabow, J Kupper "Precise dipole moment and quadrupole coupling constants of benzonitrile" J. Mol. Spec. 247 (2008) 119-121 | 10.1016/j.jms.2007.10.006 |
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