Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries |
A | B | C |
---|---|---|
0.91459 | 0.05410 | 0.05156 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCI | 2.137 | 1 | 3 | 1987Ohk/Nii:118-129 | |||
rCCl | 1.774 | 1 | 2 | 1987Ohk/Nii:118-129 | |||
rHC | 1.062 | 1 | 4 | 1987Ohk/Nii:118-129 | |||
aClCI | 112.8 | 2 | 1 | 3 | 1987Ohk/Nii:118-129 | ||
aHCCl | 108.7 | 2 | 1 | 4 | 1987Ohk/Nii:118-129 | ||
aHCH | 111 | 4 | 1 | 5 | 1987Ohk/Nii:118-129 |
Bond Type | Count |
---|---|
C-Br | 1 |
C-I | 1 |
H-C | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.8062 | -1.0687 | 0.0000 |
Cl2 | 0.4490 | -2.3223 | 0.0000 |
I3 | 0.0000 | 0.9104 | 0.0000 |
H4 | -1.3975 | -1.1789 | 0.8752 |
H5 | -1.3975 | -1.1789 | -0.8752 |
C1 | Cl2 | I3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.7740 | 2.1370 | 1.0620 | 1.0620 | |
Cl2 | 1.7740 | 3.2637 | 2.3416 | 2.3416 | |
I3 | 2.1370 | 3.2637 | 2.6617 | 2.6617 | |
H4 | 1.0620 | 2.3416 | 2.6617 | 1.7505 | |
H5 | 1.0620 | 2.3416 | 2.6617 | 1.7505 |
squib | reference | DOI |
---|---|---|
2011Bai/Oze:51-55 | S Bailleux,H Ozeki, S Sakai, T Okabayashi, P Kania, D Duflot "Fourier-transform microwave and submillimeter-wave spectroscopy of chloroiodomethane, CH2ICl" J. Mol. Spect. 270, 2011, 51-55 | 10.1016/j.jms.2011.09.002 |
Got a better number? Please email us at
cccbdb@nist.gov
Browse | |
---|---|
Previous | Next |