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	hartrees
Energy at 0K	-218.101356
Energy at 298.15K
HF Energy	-217.207098
Nuclear repulsion energy	130.908272

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.507	0.301
C2	-0.591	0.654	-0.286
C3	-1.522	-0.482	0.118
F4	1.390	-0.651	-0.173
H5	1.433	1.342	0.024
H6	0.754	0.433	1.387
H7	-0.505	0.706	-1.371
H8	-0.992	1.611	0.049
H9	-2.508	-0.353	-0.322
H10	-1.126	-1.439	-0.210
H11	-1.640	-0.519	1.201

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5101	2.5240	1.3868	1.0875	1.0890	2.1255	2.1136	3.4675	2.7803	2.7894
C2	1.5101		1.5231	2.3752	2.1601	2.1578	1.0894	1.0908	2.1657	2.1614	2.1645
C3	2.5240	1.5231		2.9323	3.4738	2.7618	2.1592	2.1599	1.0873	1.0869	1.0893
F4	1.3868	2.3752	2.9323		2.0025	2.0026	2.6211	3.2929	3.9129	2.6372	3.3299
H5	1.0875	2.1601	3.4738	2.0025		1.7732	2.4708	2.4403	4.3039	3.7860	3.7801
H6	1.0890	2.1578	2.7618	2.0026	1.7732		3.0436	2.4954	3.7656	3.0962	2.5831
H7	2.1255	1.0894	2.1592	2.6211	2.4708	3.0436		1.7530	2.4966	2.5168	3.0659
H8	2.1136	1.0908	2.1599	3.2929	2.4403	2.4954	1.7530		2.5088	3.0640	2.5063
H9	3.4675	2.1657	1.0873	3.9129	4.3039	3.7656	2.4966	2.5088		1.7614	1.7605
H10	2.7803	2.1614	1.0869	2.6372	3.7860	3.0962	2.5168	3.0640	1.7614		1.7608
H11	2.7894	2.1645	1.0893	3.3299	3.7801	2.5831	3.0659	2.5063	1.7605	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.633	C1	C2	H7	108.624
C1	C2	H8	107.615	C2	C1	F4	110.083
C2	C1	H5	111.483	C2	C1	H6	111.208
C2	C3	H9	111.020	C2	C3	H10	110.702
C2	C3	H11	110.805	C3	C2	H7	110.379
C3	C2	H8	110.352	F4	C1	H5	107.441
F4	C1	H6	107.356	H5	C1	H6	109.112
H7	C2	H8	107.038	H9	C3	H10	108.217
H9	C3	H11	107.964	H10	C3	H11	108.015

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

using model chemistry: CCSD=FULL/Def2TZVPP

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: CCSD=FULL/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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