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	hartrees
Energy at 0K	-216.791798
Energy at 298.15K
HF Energy	-216.006214
Nuclear repulsion energy	116.799669

	hartrees
Energy at 0K	-216.791552
Energy at 298.15K
HF Energy	-216.006349
Nuclear repulsion energy	114.441729

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.423	0.328
C2	0.645	-0.385	0.249
C3	1.793	0.099	-0.218
F4	-1.633	-0.220	-0.353
H5	2.692	-0.500	-0.237
H6	1.865	1.113	-0.591
H7	0.582	-1.404	0.612
H8	-0.940	0.541	1.361
H9	-0.472	1.407	-0.120

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4940	2.4844	1.3883	3.4747	2.7277	2.1993	1.0913	1.0902
C2	1.4940		1.3297	2.3621	2.1075	2.1059	1.0839	2.1468	2.1434
C3	2.4844	1.3297		3.4431	1.0811	1.0831	2.1006	3.1875	2.6170
F4	1.3883	2.3621	3.4431		4.3362	3.7506	2.6904	1.9999	2.0130
H5	3.4747	2.1075	1.0811	4.3362		1.8474	2.4482	4.1036	3.6965
H6	2.7277	2.1059	1.0831	3.7506	1.8474		3.0704	3.4652	2.4012
H7	2.1993	1.0839	2.1006	2.6904	2.4482	3.0704		2.5809	3.0901
H8	1.0913	2.1468	3.1875	1.9999	4.1036	3.4652	2.5809		1.7793
H9	1.0902	2.1434	2.6170	2.0130	3.6965	2.4012	3.0901	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.140	C1	C2	H7	116.201
C2	C1	F4	110.021	C2	C1	H8	111.326
C2	C1	H9	111.114	C2	C3	H5	121.558
C2	C3	H6	121.234	C3	C2	H7	120.652
F4	C1	H8	106.913	F4	C1	H9	108.017
H5	C3	H6	117.207

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: CCD/daug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: CCD/daug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)