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	hartrees
Energy at 0K	-217.880286
Energy at 298.15K
HF Energy	-217.141564
Nuclear repulsion energy	129.174736

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.528	0.302
C2	-0.603	0.662	-0.290
C3	-1.530	-0.494	0.121
F4	1.405	-0.664	-0.173
H5	1.452	1.362	0.006
H6	0.764	0.452	1.404
H7	-0.518	0.719	-1.390
H8	-1.015	1.629	0.057
H9	-2.535	-0.368	-0.314
H10	-1.123	-1.458	-0.224
H11	-1.635	-0.539	1.219

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5226	2.5444	1.4220	1.1029	1.1045	2.1498	2.1312	3.5017	2.8101	2.8070
C2	1.5226		1.5375	2.4093	2.1908	2.1870	1.1047	1.1069	2.1897	2.1844	2.1880
C3	2.5444	1.5375		2.9540	3.5137	2.7932	2.1853	2.1855	1.1027	1.1021	1.1046
F4	1.4220	2.4093	2.9540		2.0348	2.0347	2.6637	3.3419	3.9536	2.6501	3.3461
H5	1.1029	2.1908	3.5137	2.0348		1.8042	2.4991	2.4817	4.3579	3.8259	3.8232
H6	1.1045	2.1870	2.7932	2.0347	1.8042		3.0860	2.5234	3.8090	3.1400	2.6027
H7	2.1498	1.1047	2.1853	2.6637	2.4991	3.0860		1.7800	2.5310	2.5427	3.1046
H8	2.1312	1.1069	2.1855	3.3419	2.4817	2.5234	1.7800		2.5371	3.1023	2.5373
H9	3.5017	2.1897	1.1027	3.9536	4.3579	3.8090	2.5310	2.5371		1.7865	1.7860
H10	2.8101	2.1844	1.1021	2.6501	3.8259	3.1400	2.5427	3.1023	1.7865		1.7864
H11	2.8070	2.1880	1.1046	3.3461	3.8232	2.6027	3.1046	2.5373	1.7860	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.494	C1	C2	H7	108.777
C1	C2	H8	107.228	C2	C1	F4	109.763
C2	C1	H5	112.122	C2	C1	H6	111.720
C2	C3	H9	110.997	C2	C3	H10	110.615
C2	C3	H11	110.750	C3	C2	H7	110.532
C3	C2	H8	110.417	F4	C1	H5	106.715
F4	C1	H6	106.614	H5	C1	H6	109.638
H7	C2	H8	107.196	H9	C3	H10	108.246
H9	C3	H11	108.019	H10	C3	H11	108.107

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)

using model chemistry: MP4=FULL/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

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 CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: MP4=FULL/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)