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	hartrees
Energy at 0K	-217.868572
Energy at 298.15K
HF Energy	-217.141455
Nuclear repulsion energy	129.088462

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.526	0.303
C2	-0.602	0.663	-0.290
C3	-1.533	-0.493	0.121
F4	1.406	-0.664	-0.173
H5	1.454	1.362	0.009
H6	0.766	0.449	1.406
H7	-0.517	0.719	-1.392
H8	-1.013	1.632	0.056
H9	-2.539	-0.365	-0.318
H10	-1.127	-1.460	-0.222
H11	-1.643	-0.535	1.220

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5250	2.5489	1.4190	1.1042	1.1058	2.1525	2.1346	3.5069	2.8140	2.8136
C2	1.5250		1.5397	2.4092	2.1926	2.1894	1.1060	1.1082	2.1923	2.1877	2.1910
C3	2.5489	1.5397		2.9587	3.5183	2.7971	2.1880	2.1880	1.1042	1.1035	1.1061
F4	1.4190	2.4092	2.9587		2.0347	2.0346	2.6634	3.3425	3.9583	2.6557	3.3544
H5	1.1042	2.1926	3.5183	2.0347		1.8054	2.5022	2.4824	4.3625	3.8317	3.8289
H6	1.1058	2.1894	2.7971	2.0346	1.8054		3.0893	2.5268	3.8148	3.1426	2.6086
H7	2.1525	1.1060	2.1880	2.6634	2.5022	3.0893		1.7820	2.5324	2.5472	3.1086
H8	2.1346	1.1082	2.1880	3.3425	2.4824	2.5268	1.7820		2.5404	3.1062	2.5393
H9	3.5069	2.1923	1.1042	3.9583	4.3625	3.8148	2.5324	2.5404		1.7889	1.7884
H10	2.8140	2.1877	1.1035	2.6557	3.8317	3.1426	2.5472	3.1062	1.7889		1.7890
H11	2.8136	2.1910	1.1061	3.3544	3.8289	2.6086	3.1086	2.5393	1.7884	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.546	C1	C2	H7	108.754
C1	C2	H8	107.258	C2	C1	F4	109.789
C2	C1	H5	112.021	C2	C1	H6	111.668
C2	C3	H9	110.962	C2	C3	H10	110.633
C2	C3	H11	110.749	C3	C2	H7	110.511
C3	C2	H8	110.389	F4	C1	H5	106.824
F4	C1	H6	106.725	H5	C1	H6	109.562
H7	C2	H8	107.183	H9	C3	H10	108.248
H9	C3	H11	108.022	H10	C3	H11	108.119

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

using model chemistry: QCISD(T)/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: QCISD(T)/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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