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 |
---|---|---|
1.28152 | 0.09591 | 0.09076 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCF | 1.362 | 1 | 2 | 2012Puz/Caz:024310 | |||
rCI | 2.140 | 1 | 3 | 2012Puz/Caz:024310 | |||
rHC | 1.082 | 1 | 4 | 2012Puz/Caz:024310 | |||
aFCI | 110.47 | 2 | 1 | 3 | 2012Puz/Caz:024310 | ||
aHCF | 109.66 | 2 | 1 | 4 | 2012Puz/Caz:024310 | ||
aHCI | 107 | 3 | 1 | 4 | 2012Puz/Caz:024310 | ||
aHCH | 112.98 | 4 | 1 | 5 | 2012Puz/Caz:024310 |
Bond Type | Count |
---|---|
H-C | 2 |
C-F | 1 |
C-I | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.5255 | -1.4657 | 0.0000 |
F2 | 0.5935 | -2.2401 | 0.0000 |
I3 | 0.0000 | 0.6085 | 0.0000 |
H4 | -1.0944 | -1.6479 | 0.9024 |
H5 | -1.0944 | -1.6479 | -0.9024 |
C1 | F2 | I3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3609 | 2.1397 | 1.0822 | 1.0822 | |
F2 | 1.3609 | 2.9098 | 2.0035 | 2.0035 | |
I3 | 2.1397 | 2.9098 | 2.6652 | 2.6652 | |
H4 | 1.0822 | 2.0035 | 2.6652 | 1.8047 | |
H5 | 1.0822 | 2.0035 | 2.6652 | 1.8047 |
squib | reference | DOI |
---|---|---|
2011Puz/Caz:174312 | C Puzzarini, G Cazzoli, JC López, JL Alonso, A Baldacci, A Baldan, S Stopkowicz, L Cheng, J Gauss "Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeterwave spectroscopy and quantum-chemical calculations" J. Chem. Phys. 134, 174312 (2011) | 10.1063/1.3583498 |
2012Puz/Caz:024310 | C Puzzarini, G Cazzoli, JC López, JL Alonso, A Baldacci, A Baldan, S Stopkowicz, L Cheng, J Gauss "Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations" J. Chem. Phys. 137, 024310 (2012) | 10.1063/1.4731284 |
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