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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

	hartrees
Energy at 0K	-216.828118
Energy at 298.15K
HF Energy	-216.019682
Nuclear repulsion energy	116.829977

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.200	0.000
C2	0.000	0.952	0.000
C3	1.325	0.834	0.000
F4	-0.267	-1.407	0.000
H5	1.955	1.710	0.000
H6	1.794	-0.137	0.000
H7	-0.466	1.930	0.000
H8	-1.582	-0.177	0.884
H9	-1.582	-0.177	-0.884

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4891	2.4932	1.3844	3.4715	2.7388	2.1826	1.0904	1.0904
C2	1.4891		1.3299	2.3745	2.0970	2.0988	1.0835	2.1352	2.1352
C3	2.4932	1.3299		2.7496	1.0787	1.0789	2.0994	3.2020	3.2020
F4	1.3844	2.3745	2.7496		3.8284	2.4215	3.3433	2.0056	2.0056
H5	3.4715	2.0970	1.0787	3.8284		1.8537	2.4315	4.1052	4.1052
H6	2.7388	2.0988	1.0789	2.4215	1.8537		3.0630	3.4899	3.4899
H7	2.1826	1.0835	2.0994	3.3433	2.4315	3.0630		2.5430	2.5430
H8	1.0904	2.1352	3.2020	2.0056	4.1052	3.4899	2.5430		1.7684
H9	1.0904	2.1352	3.2020	2.0056	4.1052	3.4899	2.5430	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.268	C1	C2	H7	115.173
C2	C1	F4	111.402	C2	C1	H8	110.788
C2	C1	H9	110.788	C2	C3	H5	120.703
C2	C3	H6	120.863	C3	C2	H7	120.559
F4	C1	H8	107.682	F4	C1	H9	107.682
H5	C3	H6	118.434

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

using model chemistry: MP2/aug-cc-pVQZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-216.828023
Energy at 298.15K
HF Energy	-216.019492
Nuclear repulsion energy	114.512516

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.416	0.344
C2	0.643	-0.388	0.255
C3	1.784	0.103	-0.226
F4	-1.628	-0.213	-0.366
H5	2.685	-0.490	-0.255
H6	1.838	1.117	-0.597
H7	0.593	-1.407	0.617
H8	-0.947	0.509	1.373
H9	-0.461	1.407	-0.082

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4862	2.4742	1.3956	3.4633	2.7093	2.1972	1.0891	1.0885
C2	1.4862		1.3315	2.3607	2.1069	2.1023	1.0825	2.1412	2.1346
C3	2.4742	1.3315		3.4289	1.0793	1.0813	2.0999	3.1905	2.6002
F4	1.3956	2.3607	3.4289		4.3230	3.7199	2.7056	2.0021	2.0168
H5	3.4633	2.1069	1.0793	4.3230		1.8485	2.4454	4.1039	3.6780
H6	2.7093	2.1023	1.0813	3.7199	1.8485		3.0655	3.4654	2.3742
H7	2.1972	1.0825	2.0999	2.7056	2.4454	3.0655		2.5716	3.0852
H8	1.0891	2.1412	3.1905	2.0021	4.1039	3.4654	2.5716		1.7778
H9	1.0885	2.1346	2.6002	2.0168	3.6780	2.3742	3.0852	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.729	C1	C2	H7	116.726
C2	C1	F4	109.963	C2	C1	H8	111.560
C2	C1	H9	111.068	C2	C3	H5	121.489
C2	C3	H6	120.871	C3	C2	H7	120.539
F4	C1	H8	106.717	F4	C1	H9	107.919
H5	C3	H6	117.638

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

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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