Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCN | 1.451 | 1 | 2 | 1976Hellwege(II/7) | |||
rCH | 1.109 | 2 | 8 | 1976Hellwege(II/7) | sides | ||
rCH | 1.088 | 2 | 5 | 1976Hellwege(II/7) | middle | ||
aCNC | 110.9 | 2 | 1 | 3 | 1976Hellwege(II/7) | ||
aHCN | 111.7 | 1 | 2 | 5 | 1976Hellwege(II/7) | to middle H | |
aHCN | 110.1 | 1 | 2 | 8 | 1976Hellwege(II/7) | to side H | |
aHCH | 108.1 | 5 | 2 | 8 | 1976Hellwege(II/7) | side to middle | |
aHCH | 108.6 | 8 | 2 | 9 | 1976Hellwege(II/7) | side to side | |
dHCCH | 120.11 | 5 | 2 | 1 | 8 | from symmetry, anti to sy |
Bond Type | Count |
---|---|
H-C | 9 |
C-N | 3 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.0000 | -0.0000 | -0.3852 |
C2 | -0.9758 | -0.9757 | 0.0634 |
C3 | 1.3330 | -0.3571 | 0.0634 |
C4 | -0.3572 | 1.3328 | 0.0634 |
H5 | -1.0253 | -1.0252 | 1.1492 |
H6 | 1.4006 | -0.3752 | 1.1492 |
H7 | -0.3753 | 1.4004 | 1.1492 |
H8 | -1.9833 | -0.7091 | -0.3156 |
H9 | -0.7093 | -1.9833 | -0.3156 |
H10 | 1.6060 | -1.3629 | -0.3156 |
H11 | 2.0722 | 0.3776 | -0.3156 |
H12 | 0.3774 | 2.0722 | -0.3156 |
H13 | -1.3631 | 1.6057 | -0.3156 |
N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4510 | 1.4510 | 1.4510 | 2.1111 | 2.1111 | 2.1111 | 2.1074 | 2.1074 | 2.1074 | 2.1074 | 2.1074 | 2.1074 | |
C2 | 1.4510 | 2.3902 | 2.3899 | 1.0880 | 2.6808 | 2.6806 | 1.1090 | 1.1090 | 2.6380 | 3.3564 | 3.3562 | 2.6376 | |
C3 | 1.4510 | 2.3902 | 2.3901 | 2.6808 | 1.0880 | 2.6807 | 3.3564 | 2.6380 | 1.1090 | 1.1090 | 2.6378 | 3.3563 | |
C4 | 1.4510 | 2.3899 | 2.3901 | 2.6806 | 2.6807 | 1.0880 | 2.6376 | 3.3562 | 3.3563 | 2.6378 | 1.1090 | 1.1090 | |
H5 | 2.1111 | 1.0880 | 2.6808 | 2.6806 | 2.5115 | 2.5112 | 1.7786 | 1.7786 | 3.0304 | 3.7024 | 3.7023 | 3.0300 | |
H6 | 2.1111 | 2.6808 | 1.0880 | 2.6807 | 2.5115 | 2.5113 | 3.7024 | 3.0304 | 1.7786 | 1.7786 | 3.0302 | 3.7023 | |
H7 | 2.1111 | 2.6806 | 2.6807 | 1.0880 | 2.5112 | 2.5113 | 3.0300 | 3.7023 | 3.7023 | 3.0302 | 1.7786 | 1.7786 | |
H8 | 2.1074 | 1.1090 | 3.3564 | 2.6376 | 1.7786 | 3.7024 | 3.0300 | 1.8019 | 3.6484 | 4.1986 | 3.6480 | 2.3964 | |
H9 | 2.1074 | 1.1090 | 2.6380 | 3.3562 | 1.7786 | 3.0304 | 3.7023 | 1.8019 | 2.3970 | 3.6484 | 4.1985 | 3.6480 | |
H10 | 2.1074 | 2.6380 | 1.1090 | 3.3563 | 3.0304 | 1.7786 | 3.7023 | 3.6484 | 2.3970 | 1.8019 | 3.6482 | 4.1985 | |
H11 | 2.1074 | 3.3564 | 1.1090 | 2.6378 | 3.7024 | 1.7786 | 3.0302 | 4.1986 | 3.6484 | 1.8019 | 2.3967 | 3.6482 | |
H12 | 2.1074 | 3.3562 | 2.6378 | 1.1090 | 3.7023 | 3.0302 | 1.7786 | 3.6480 | 4.1985 | 3.6482 | 2.3967 | 1.8019 | |
H13 | 2.1074 | 2.6376 | 3.3563 | 1.1090 | 3.0300 | 3.7023 | 1.7786 | 2.3964 | 3.6480 | 4.1985 | 3.6482 | 1.8019 |
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. |
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