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 |
---|---|---|
0.57495 | 0.20024 | 0.15277 |
0.92465 | 0.14222 | 0.13783 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.333 | 2 | 3 | 1965Hir:2071-2089 | |||
rCC | 1.488 | 1 | 2 | 1965Hir:2071-2089 | |||
rCF | 1.382 | 1 | 4 | 1965Hir:2071-2089 | |||
rHC | 1.080 | 3 | 5 | 1965Hir:2071-2089 | |||
rHC | 1.105 | 3 | 6 | 1965Hir:2071-2089 | |||
rHC | 1.090 | 2 | 7 | 1965Hir:2071-2089 | assumed | ||
rHC | 1.098 | 1 | 8 | 1965Hir:2071-2089 | |||
aCCC | 124.57 | 1 | 2 | 3 | 1965Hir:2071-2089 | ||
aCCF | 111.68 | 2 | 1 | 4 | 1965Hir:2071-2089 | ||
aCCH | 120.92 | 2 | 3 | 5 | 1965Hir:2071-2089 | ||
aCCH | 119.17 | 2 | 3 | 6 | 1965Hir:2071-2089 | ||
aHCH | 119.97 | 5 | 3 | 6 | 1965Hir:2071-2089 | ||
aCCH | 119 | 3 | 2 | 7 | 1965Hir:2071-2089 | assumed | |
aCCH | 111.07 | 2 | 1 | 9 | 1965Hir:2071-2089 | ||
aHCH | 108.09 | 8 | 1 | 9 | 1965Hir:2071-2089 | ||
aHCF | 107.37 | 4 | 1 | 8 | 1965Hir:2071-2089 | ||
dCCCF | 0 | 3 | 2 | 1 | 4 | 1965Hir:2071-2089 | |
rCC | 1.350 | 2 | 3 | 1965Hir:2071-2089 | |||
rCC | 1.480 | 1 | 2 | 1965Hir:2071-2089 | |||
rCF | 1.370 | 1 | 4 | 1965Hir:2071-2089 | |||
rHC | 1.090 | 3 | 5 | 1965Hir:2071-2089 | |||
rHC | 1.050 | 3 | 6 | 1965Hir:2071-2089 | |||
rHC | 1.090 | 2 | 7 | 1965Hir:2071-2089 | assumed | ||
rHC | 1.120 | 1 | 9 | 1965Hir:2071-2089 | |||
rHC | 1.130 | 3 | 8 | 1965Hir:2071-2089 | |||
aCCC | 121.62 | 1 | 2 | 3 | 1965Hir:2071-2089 | ||
aCCF | 110.9 | 2 | 1 | 4 | 1965Hir:2071-2089 | ||
aCCH | 119.22 | 2 | 3 | 5 | 1965Hir:2071-2089 | ||
aCCH | 121.5 | 2 | 3 | 6 | 1965Hir:2071-2089 | ||
aHCH | 119.3 | 5 | 3 | 6 | 1965Hir:2071-2089 | ||
aCCH | 119 | 3 | 2 | 7 | 1965Hir:2071-2089 | assumed | |
aCCH | 107.4 | 2 | 1 | 9 | 1965Hir:2071-2089 | ||
aCCH | 105.22 | 2 | 1 | 8 | 1965Hir:2071-2089 | ||
aHCH | 111.35 | 8 | 1 | 9 | 1965Hir:2071-2089 | ||
aHCF | 107.1 | 4 | 1 | 9 | 1965Hir:2071-2089 | ||
aHCF | 114.68 | 4 | 1 | 8 | 1965Hir:2071-2089 | ||
dCCCF | 127.13 | 3 | 2 | 1 | 4 | 1965Hir:2071-2089 |
Bond Type | Count |
---|---|
H-C | 5 |
C-C | 1 |
C=C | 1 |
C-F | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.6400 | -0.6930 | 0.0000 |
C2 | 0.8430 | -0.5840 | 0.0000 |
C3 | 1.5170 | 0.5650 | 0.0000 |
F4 | -1.2430 | 0.5500 | 0.0000 |
H5 | 2.5980 | 0.5750 | 0.0000 |
H6 | 0.9570 | 1.5170 | 0.0000 |
H7 | 1.3980 | -1.5230 | 0.0000 |
H8 | -0.9970 | -1.2300 | 0.8890 |
H9 | -0.9970 | -1.2300 | -0.8890 |
C1 | -0.5040 | 0.5210 | -0.2090 |
C2 | 0.7290 | -0.2980 | -0.3340 |
C3 | 1.8800 | 0.0520 | 0.2870 |
F4 | -1.5640 | -0.2480 | 0.1940 |
H5 | 2.7680 | -0.5820 | 0.1680 |
H6 | 1.9420 | 0.9190 | 0.8820 |
H7 | 0.7100 | -1.2040 | -0.9390 |
H8 | -0.7530 | 0.9140 | -1.2350 |
H9 | -0.2310 | 1.3640 | 0.5020 |
C1 | C2 | C3 | F4 | H5 | H6 | H7 | H8 | H9 | C10 | C11 | C12 | F13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4870 | 2.4970 | 1.3815 | 3.4774 | 2.7266 | 2.2005 | 1.0982 | 1.0982 | 1.2393 | 1.4635 | 2.6434 | 1.0438 | 3.4139 | 3.1691 | 1.7220 | 2.0299 | 2.1565 | |
C2 | 1.4870 | 1.3321 | 2.3743 | 2.1032 | 2.1041 | 1.0908 | 2.1432 | 2.1432 | 1.7547 | 0.4543 | 1.2499 | 2.4381 | 1.9323 | 2.0603 | 1.1331 | 2.5133 | 2.2804 | |
C3 | 2.4970 | 1.3321 | 2.7600 | 1.0810 | 1.1045 | 2.0914 | 3.2144 | 3.2144 | 2.0323 | 1.2154 | 0.6909 | 3.1924 | 1.7055 | 1.0411 | 2.1592 | 2.6077 | 1.9864 | |
F4 | 1.3815 | 2.3743 | 2.7600 | 3.8411 | 2.4031 | 3.3574 | 2.0048 | 2.0048 | 0.7685 | 2.1724 | 3.1755 | 0.8817 | 4.1711 | 3.3254 | 2.7879 | 1.3776 | 1.3924 | |
H5 | 3.4774 | 2.1032 | 1.0810 | 3.8411 | 1.8922 | 2.4169 | 4.1198 | 4.1198 | 3.1095 | 2.0897 | 0.9335 | 4.2470 | 1.1814 | 1.1518 | 2.7588 | 3.5874 | 2.9796 | |
H6 | 2.7266 | 2.1041 | 1.1045 | 2.4031 | 1.8922 | 3.0718 | 3.4863 | 3.4863 | 1.7805 | 1.8595 | 1.7551 | 3.0836 | 2.7774 | 1.4511 | 2.8890 | 2.1938 | 1.2988 | |
H7 | 2.2005 | 1.0908 | 2.0914 | 3.3574 | 2.4169 | 3.0718 | 2.5714 | 2.5714 | 2.7999 | 1.4352 | 1.6719 | 3.2306 | 1.6705 | 2.6528 | 1.2070 | 3.4772 | 3.3527 | |
H8 | 1.0982 | 2.1432 | 3.2144 | 2.0048 | 4.1198 | 3.4863 | 2.5714 | 1.7780 | 2.1248 | 2.3116 | 3.2067 | 1.3300 | 3.8878 | 3.6409 | 2.5012 | 3.0278 | 2.7323 | |
H9 | 1.0982 | 2.1432 | 3.2144 | 2.0048 | 4.1198 | 3.4863 | 2.5714 | 1.7780 | 1.9420 | 2.0386 | 3.3621 | 1.5680 | 3.9639 | 4.0487 | 1.7079 | 2.1854 | 3.0415 | |
C10 | 1.2393 | 1.7547 | 2.0323 | 0.7685 | 3.1095 | 1.7805 | 2.7999 | 2.1248 | 1.9420 | 1.4855 | 2.4798 | 1.3702 | 3.4734 | 2.7077 | 2.2321 | 1.1266 | 1.1361 | |
C11 | 1.4635 | 0.4543 | 1.2154 | 2.1724 | 2.0897 | 1.8595 | 1.4352 | 2.3116 | 2.0386 | 1.4855 | 1.3539 | 2.3535 | 2.1190 | 2.1050 | 1.0896 | 2.1159 | 2.0935 | |
C12 | 2.6434 | 1.2499 | 0.6909 | 3.1755 | 0.9335 | 1.7551 | 1.6719 | 3.2067 | 3.3621 | 2.4798 | 1.3539 | 3.4583 | 1.0976 | 1.0534 | 2.1094 | 3.1610 | 2.4948 | |
F13 | 1.0438 | 2.4381 | 3.1924 | 0.8817 | 4.2470 | 3.0836 | 3.2306 | 1.3300 | 1.5680 | 1.3702 | 2.3535 | 3.4583 | 4.3449 | 3.7586 | 2.7145 | 2.0125 | 2.1143 | |
H14 | 3.4139 | 1.9323 | 1.7055 | 4.1711 | 1.1814 | 2.7774 | 1.6705 | 3.8878 | 3.9639 | 3.4734 | 2.1190 | 1.0976 | 4.3449 | 1.8561 | 2.4182 | 4.0748 | 3.5906 | |
H15 | 3.1691 | 2.0603 | 1.0411 | 3.3254 | 1.1518 | 1.4511 | 2.6528 | 3.6409 | 4.0487 | 2.7077 | 2.1050 | 1.0534 | 3.7586 | 1.8561 | 3.0563 | 3.4271 | 2.2504 | |
H16 | 1.7220 | 1.1331 | 2.1592 | 2.7879 | 2.7588 | 2.8890 | 1.2070 | 2.5012 | 1.7079 | 2.2321 | 1.0896 | 2.1094 | 2.7145 | 2.4182 | 3.0563 | 2.5911 | 3.0914 | |
H17 | 2.0299 | 2.5133 | 2.6077 | 1.3776 | 3.5874 | 2.1938 | 3.4772 | 3.0278 | 2.1854 | 1.1266 | 2.1159 | 3.1610 | 2.0125 | 4.0748 | 3.4271 | 2.5911 | 1.8687 | |
H18 | 2.1565 | 2.2804 | 1.9864 | 1.3924 | 2.9796 | 1.2988 | 3.3527 | 2.7323 | 3.0415 | 1.1361 | 2.0935 | 2.4948 | 2.1143 | 3.5906 | 2.2504 | 3.0914 | 1.8687 |
squib | reference | DOI |
---|---|---|
1965Hir:2071-2089 | E Hirota "Rotational Isomerism and Microwave Spectroscopy. III. The Microwave Spectrum of 3-Fluoropropene" J. Chem. Phys. 42, 2071 (1965) | 10.1063/1.1696249 |
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