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	hartrees
Energy at 0K	-218.108161
Energy at 298.15K
HF Energy	-217.197471
Nuclear repulsion energy	128.544774

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.773	0.000
C2	0.000	0.729	0.000
C3	-1.462	1.156	0.000
F4	1.465	-1.145	0.000
H5	-0.339	-1.203	0.886
H6	-0.339	-1.203	-0.886
H7	0.511	1.123	-0.877
H8	0.511	1.123	0.877
H9	-1.552	2.239	0.000
H10	-1.980	0.777	-0.880
H11	-1.980	0.777	0.880

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5074	2.4981	1.3894	1.0892	1.0892	2.1241	2.1241	3.4476	2.7590	2.7590
C2	1.5074		1.5226	2.3782	2.1528	2.1528	1.0885	1.0885	2.1650	2.1671	2.1671
C3	2.4981	1.5226		3.7222	2.7587	2.7587	2.1586	2.1586	1.0867	1.0892	1.0892
F4	1.3894	2.3782	3.7222		2.0105	2.0105	2.6117	2.6117	4.5328	4.0414	4.0414
H5	1.0892	2.1528	2.7587	2.0105		1.7720	3.0400	2.4766	3.7555	3.1200	2.5720
H6	1.0892	2.1528	2.7587	2.0105	1.7720		2.4766	3.0400	3.7555	2.5720	3.1200
H7	2.1241	1.0885	2.1586	2.6117	3.0400	2.4766		1.7540	2.5034	2.5141	3.0673
H8	2.1241	1.0885	2.1586	2.6117	2.4766	3.0400	1.7540		2.5034	3.0673	2.5141
H9	3.4476	2.1650	1.0867	4.5328	3.7555	3.7555	2.5034	2.5034		1.7588	1.7588
H10	2.7590	2.1671	1.0892	4.0414	3.1200	2.5720	2.5141	3.0673	1.7588		1.7603
H11	2.7590	2.1671	1.0892	4.0414	2.5720	3.1200	3.0673	2.5141	1.7588	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.065	C1	C2	H7	108.745
C1	C2	H8	108.745	C2	C1	F4	110.301
C2	C1	H5	110.980	C2	C1	H6	110.980
C2	C3	H9	111.032	C2	C3	H10	111.056
C2	C3	H11	111.056	C3	C2	H7	110.416
C3	C2	H8	110.416	F4	C1	H5	107.802
F4	C1	H6	107.802	H5	C1	H6	108.862
H7	C2	H8	107.352	H9	C3	H10	107.863
H9	C3	H11	107.863	H10	C3	H11	107.824

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

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

	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/cc-pVTZ

States and conformations

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