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	hartrees
Energy at 0K	-217.849570
Energy at 298.15K
HF Energy	-217.142629
Nuclear repulsion energy	129.653721

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.516	0.302
C2	-0.598	0.660	-0.288
C3	-1.533	-0.488	0.119
F4	1.402	-0.659	-0.173
H5	1.450	1.354	0.015
H6	0.765	0.440	1.400
H7	-0.514	0.717	-1.385
H8	-1.003	1.626	0.058
H9	-2.533	-0.355	-0.319
H10	-1.135	-1.454	-0.221
H11	-1.645	-0.531	1.215

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5214	2.5440	1.4040	1.1000	1.1016	2.1459	2.1286	3.4980	2.8083	2.8094
C2	1.5214		1.5355	2.3977	2.1831	2.1805	1.1016	1.1034	2.1855	2.1817	2.1844
C3	2.5440	1.5355		2.9542	3.5072	2.7894	2.1801	2.1800	1.0998	1.0993	1.1017
F4	1.4040	2.3977	2.9542		2.0224	2.0221	2.6514	3.3247	3.9491	2.6582	3.3499
H5	1.1000	2.1831	3.5072	2.0224		1.7956	2.4943	2.4677	4.3469	3.8235	3.8167
H6	1.1016	2.1805	2.7894	2.0221	1.7956		3.0772	2.5161	3.8029	3.1342	2.6042
H7	2.1459	1.1016	2.1801	2.6514	2.4943	3.0772		1.7743	2.5225	2.5399	3.0973
H8	2.1286	1.1034	2.1800	3.3247	2.4677	2.5161	1.7743		2.5314	3.0953	2.5301
H9	3.4980	2.1855	1.0998	3.9491	4.3469	3.8029	2.5225	2.5314		1.7815	1.7808
H10	2.8083	2.1817	1.0993	2.6582	3.8235	3.1342	2.5399	3.0953	1.7815		1.7816
H11	2.8094	2.1844	1.1017	3.3499	3.8167	2.6042	3.0973	2.5301	1.7808	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.655	C1	C2	H7	108.737
C1	C2	H8	107.307	C2	C1	F4	110.025
C2	C1	H5	111.759	C2	C1	H6	111.461
C2	C3	H9	110.978	C2	C3	H10	110.709
C2	C3	H11	110.780	C3	C2	H7	110.445
C3	C2	H8	110.334	F4	C1	H5	107.108
F4	C1	H6	106.997	H5	C1	H6	109.285
H7	C2	H8	107.162	H9	C3	H10	108.204
H9	C3	H11	107.973	H10	C3	H11	108.084

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

using model chemistry: MP3=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: MP3=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)