Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
CH3CHFCH3 | 2-Fluoropropane |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.521 | 1991Dur/Nan:155 | 1 | 4 | |||
rCF | 1.400 | 1991Dur/Nan:155 | 2 | ||||
rCH | 1.092 | 1991Dur/Nan:155 | fixed | 1 | 3 | ||
rCH | 1.093 | 1991Dur/Nan:155 | alpha | 4 | 8 | ||
rCH | 1.094 | 1991Dur/Nan:155 | beta | 4 | 10 | ||
rCH | 1.088 | 1991Dur/Nan:155 | gamma | 4 | 6 | ||
HCF | 106.41 | fixed | 2 | 1 | 3 | ||
aHCC | 110.0 | 1991Dur/Nan:155 | H In ccc plane | 1 | 4 | 8 | |
aHCC | 109.5 | 1991Dur/Nan:155 | trans to Hsec | 1 | 4 | 10 | |
aHCC | 110.5 | 1991Dur/Nan:155 | 1 | 4 | 6 | ||
aCCC | 113.5 | 1991Dur/Nan:155 | 4 | 1 | 5 | ||
aCCF | 108.1 | 1991Dur/Nan:155 | 2 | 1 | 4 | ||
aHCC | 110.2 | 1991Dur/Nan:155 | 3 | 1 | 4 | ||
dCCFC | 123.3 | 1991Dur/Nan:155 | 4 | 1 | 2 | 5 |
squib | reference |
---|---|
1991Dur/Nan:155 | JR Durig, H Nanaie, GA Guirgis " Raman and Infrared Spectra, Barriers to Internal Rotation, Vibrational Assignments and Ab Initio Calculations on 2-Fluoropropane" J. Raman Spect. 22, 155-168 (1991) |