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	hartrees
Energy at 0K	-218.077316
Energy at 298.15K
HF Energy	-217.197771
Nuclear repulsion energy	128.877800

	hartrees
Energy at 0K	-218.077776
Energy at 298.15K
HF Energy	-217.197865
Nuclear repulsion energy	131.246836

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.507	0.300
C2	-0.589	0.653	-0.285
C3	-1.517	-0.480	0.118
F4	1.384	-0.650	-0.172
H5	1.430	1.340	0.023
H6	0.750	0.434	1.384
H7	-0.501	0.701	-1.368
H8	-0.992	1.608	0.046
H9	-2.500	-0.359	-0.327
H10	-1.115	-1.436	-0.202
H11	-1.640	-0.512	1.199

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5060	2.5172	1.3833	1.0858	1.0875	2.1191	2.1110	3.4605	2.7670	2.7851
C2	1.5060		1.5191	2.3673	2.1548	2.1513	1.0874	1.0887	2.1627	2.1552	2.1597
C3	2.5172	1.5191		2.9214	3.4653	2.7531	2.1535	2.1548	1.0858	1.0854	1.0879
F4	1.3833	2.3673	2.9214		2.0002	1.9999	2.6102	3.2855	3.8986	2.6198	3.3236
H5	1.0858	2.1548	3.4653	2.0002		1.7708	2.4643	2.4364	4.2958	3.7722	3.7733
H6	1.0875	2.1513	2.7531	1.9999	1.7708		3.0353	2.4909	3.7579	3.0800	2.5773
H7	2.1191	1.0874	2.1535	2.6102	2.4643	3.0353		1.7500	2.4905	2.5110	3.0592
H8	2.1110	1.0887	2.1548	3.2855	2.4364	2.4909	1.7500		2.5069	3.0567	2.4994
H9	3.4605	2.1627	1.0858	3.8986	4.2958	3.7579	2.4905	2.5069		1.7595	1.7585
H10	2.7670	2.1552	1.0854	2.6198	3.7722	3.0800	2.5110	3.0567	1.7595		1.7577
H11	2.7851	2.1597	1.0879	3.3236	3.7733	2.5773	3.0592	2.4994	1.7585	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.622	C1	C2	H7	108.508
C1	C2	H8	107.803	C2	C1	F4	109.966
C2	C1	H5	111.453	C2	C1	H6	111.066
C2	C3	H9	111.156	C2	C3	H10	110.577
C2	C3	H11	110.784	C3	C2	H7	110.315
C3	C2	H8	110.343	F4	C1	H5	107.605
F4	C1	H6	107.474	H5	C1	H6	109.135
H7	C2	H8	107.055	H9	C3	H10	108.269
H9	C3	H11	107.988	H10	C3	H11	107.950

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

using model chemistry: CCSD=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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