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 | ||||
rCF | 1.325 | 1 | 5 | 1987Kuchitsu(II/15) | |||
rCC | 1.546 | 1 | 2 | 1987Kuchitsu(II/15) | ra | ||
rCO | 1.192 | 2 | 4 | 1987Kuchitsu(II/15) | ra | ||
rCO | 1.353 | 2 | 3 | 1987Kuchitsu(II/15) | |||
rOH | 0.960 | 3 | 8 | 1987Kuchitsu(II/15) | assumed | ||
aCCO | 126.8 | 1 | 2 | 4 | 1987Kuchitsu(II/15) | ||
aCCO | 111.1 | 1 | 2 | 3 | 1987Kuchitsu(II/15) | ||
aHOC | 107 | 1 | 2 | 3 | 1987Kuchitsu(II/15) | assumed | |
aCCF | 109.5 | 2 | 1 | 5 | 1987Kuchitsu(II/15) | ||
aFCF | 109.4 | 5 | 1 | 6 | 1987Kuchitsu(II/15) |
Bond Type | Count |
---|---|
C-C | 1 |
C-O | 1 |
C=O | 1 |
C-F | 3 |
H-O | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0912 | 0.6158 | 0.0000 |
C2 | -0.2945 | -0.8813 | 0.0000 |
O3 | 0.8063 | -1.6679 | 0.0000 |
O4 | -1.3969 | -1.3346 | 0.0000 |
F5 | -1.0079 | 1.3557 | 0.0000 |
F6 | 0.8063 | 0.8883 | 1.0817 |
F7 | 0.8063 | 0.8883 | -1.0817 |
H8 | 0.5010 | -2.5780 | 0.0000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5460 | 2.3931 | 2.4533 | 1.3250 | 1.3250 | 1.3250 | 3.2200 | |
C2 | 1.5460 | 1.3530 | 1.1920 | 2.3480 | 2.3480 | 2.3480 | 1.8740 | |
O3 | 2.3931 | 1.3530 | 2.2283 | 3.5262 | 2.7756 | 2.7756 | 0.9600 | |
O4 | 2.4533 | 1.1920 | 2.2283 | 2.7183 | 3.3115 | 3.3115 | 2.2690 | |
F5 | 1.3250 | 2.3480 | 3.5262 | 2.7183 | 2.1633 | 2.1633 | 4.2132 | |
F6 | 1.3250 | 2.3480 | 2.7756 | 3.3115 | 2.1633 | 2.1633 | 3.6440 | |
F7 | 1.3250 | 2.3480 | 2.7756 | 3.3115 | 2.1633 | 2.1633 | 3.6440 | |
H8 | 3.2200 | 1.8740 | 0.9600 | 2.2690 | 4.2132 | 3.6440 | 3.6440 |
squib | reference | DOI |
---|---|---|
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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