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 |
---|---|---|
0.97122 | 0.09939 | 0.09328 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCI | 2.151 | 1 | 3 | 1988Ina/Fuj:456-468 | |||
rCC | 1.521 | 1 | 2 | 1988Ina/Fuj:456-468 | |||
rHC | 1.086 | 1 | 4 | 1988Ina/Fuj:456-468 | |||
rHC | 1.093 | 2 | 6 | 1988Ina/Fuj:456-468 | ass. | ||
rHC | 1.093 | 2 | 7 | 1988Ina/Fuj:456-468 | |||
aCCI | 111.62 | 2 | 1 | 3 | 1988Ina/Fuj:456-468 | ||
aHCI | 104.83 | 3 | 1 | 4 | 1988Ina/Fuj:456-468 | ||
aHCC | 112.57 | 2 | 1 | 4 | 1988Ina/Fuj:456-468 | ||
aHCH | 109.85 | 4 | 1 | 5 | 1988Ina/Fuj:456-468 | ||
aHCC | 108.6 | 1 | 2 | 6 | 1988Ina/Fuj:456-468 | ||
aHCC | 110.8 | 1 | 2 | 7 | 1988Ina/Fuj:456-468 | ||
aHCH | 109.32 | 6 | 2 | 7 | 1988Ina/Fuj:456-468 | ||
aHCH | 107.93 | 7 | 2 | 8 | 1988Ina/Fuj:456-468 |
Bond Type | Count |
---|---|
C-C | 1 |
H-C | 5 |
C-I | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.6978 | -1.5456 | 0.0000 |
C2 | -0.4442 | -2.5499 | 0.0000 |
I3 | -0.0277 | 0.4797 | 0.0000 |
H4 | 1.3175 | -1.6190 | 0.8890 |
H5 | 1.3175 | -1.6190 | -0.8890 |
H6 | -0.0222 | -3.5577 | 0.0000 |
H7 | -1.0739 | -2.4217 | 0.8836 |
H8 | -1.0739 | -2.4217 | -0.8836 |
C1 | C2 | I3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5208 | 2.1513 | 1.0862 | 1.0862 | 2.1370 | 2.1650 | 2.1650 | |
C2 | 1.5208 | 3.0581 | 2.1819 | 2.1819 | 1.0925 | 1.0925 | 1.0925 | |
I3 | 2.1513 | 3.0581 | 2.6466 | 2.6466 | 4.0374 | 3.2083 | 3.2083 | |
H4 | 1.0862 | 2.1819 | 2.6466 | 1.7781 | 2.5186 | 2.5225 | 3.0831 | |
H5 | 1.0862 | 2.1819 | 2.6466 | 1.7781 | 2.5186 | 3.0831 | 2.5225 | |
H6 | 2.1370 | 1.0925 | 4.0374 | 2.5186 | 2.5186 | 1.7825 | 1.7825 | |
H7 | 2.1650 | 1.0925 | 3.2083 | 2.5225 | 3.0831 | 1.7825 | 1.7671 | |
H8 | 2.1650 | 1.0925 | 3.2083 | 3.0831 | 2.5225 | 1.7825 | 1.7671 |
squib | reference | DOI |
---|---|---|
1988Ina/Fuj:456-468 | T INAGUSA, M FUJITAKE, M HAYASHI "Microwave Spectrum, rs Structure, Dipole Moment, and Nuclear Quadrupole Coupling Constant Tensor of Ethyl Iodide" JOURNAL OF MOLECULAR SPECTROSCOPY 128,456-468 (1988) | 10.1016/0022-2852(88)90162-2 |
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