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 |
---|---|---|
0.86831 | 0.04131 | 0.03973 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCH | 1.079 | 1 | 2 | 1971Cha/Mil:1539-1550 | !assumed | ||
rCBr | 1.925 | 1 | 4 | 1971Cha/Mil:1539-1550 | rs value | ||
aHCH | 110.9 | 2 | 1 | 3 | 1971Cha/Mil:1539-1550 | rs value | |
aBrCBr | 112.9 | 4 | 1 | 5 | 1971Cha/Mil:1539-1550 | rs value | |
aHCBr | 108.3 | 2 | 1 | 4 | 1971Cha/Mil:1539-1550 | from aHCH and aBrCBr |
Bond Type | Count |
---|---|
H-C | 2 |
C-Br | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | 0.9391 |
H2 | -0.8887 | 0.0000 | 1.5510 |
H3 | 0.8887 | 0.0000 | 1.5510 |
Br4 | 0.0000 | 1.6043 | -0.1248 |
Br5 | 0.0000 | -1.6043 | -0.1248 |
C1 | H2 | H3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0790 | 1.0790 | 1.9250 | 1.9250 | |
H2 | 1.0790 | 1.7774 | 2.4843 | 2.4843 | |
H3 | 1.0790 | 1.7774 | 2.4843 | 2.4843 | |
Br4 | 1.9250 | 2.4843 | 2.4843 | 3.2086 | |
Br5 | 1.9250 | 2.4843 | 2.4843 | 3.2086 |
squib | reference | DOI |
---|---|---|
1971Cha/Mil:1539-1550 | D Chadwick DJ Millen "Microwave spectrum of dibromomethane. Part 1.—Molecular structure" Trans. Faraday Soc. , 1971, 67, 1539-1550 | 10.1039/TF9716701539 |
1985Dav/Ger:269 | RW Davis, MCL Gerry "The Microwave spectrum, centrifugal distortion constants, harmonic force field, and Structure of dibromomethane" J. Mol. Spec. 109, 269-282 (1985) | 10.1016/0022-2852(85)90313-3 |
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