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 CH₂FCH₂CH₂F (1,3-difluoropropane)

using model chemistry: CCSD/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.972
C2	0.000	1.258	0.130
C3	0.000	-1.258	0.130
F4	1.172	1.316	-0.610
F5	-1.172	-1.316	-0.610
H6	0.883	-0.005	1.616
H7	-0.883	0.005	1.616
H8	-0.833	1.267	-0.573
H9	-0.039	2.152	0.753
H10	0.833	-1.267	-0.573
H11	0.039	-2.152	0.753

Atom - Atom Distances (Å)

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5142	1.5142	2.3680	2.3680	1.0929	1.0929	2.1646	2.1636	2.1646	2.1636
C2	1.5142		2.5167	1.3871	2.9233	2.1409	2.1355	1.0900	1.0904	2.7504	3.4671
C3	1.5142	2.5167		2.9233	1.3871	2.1355	2.1409	2.7504	3.4671	1.0900	1.0904
F4	2.3680	1.3871	2.9233		3.5236	2.6043	3.3011	2.0062	2.0064	2.6048	3.8943
F5	2.3680	2.9233	1.3871	3.5236		3.3011	2.6043	2.6048	3.8943	2.0062	2.0064
H6	1.0929	2.1409	2.1355	2.6043	3.3011		1.7661	3.0582	2.4994	2.5270	2.4633
H7	1.0929	2.1355	2.1409	3.3011	2.6043	1.7661		2.5270	2.4633	3.0582	2.4994
H8	2.1646	1.0900	2.7504	2.0062	2.6048	3.0582	2.5270		1.7809	3.0329	3.7694
H9	2.1636	1.0904	3.4671	2.0064	3.8943	2.4994	2.4633	1.7809		3.7694	4.3049
H10	2.1646	2.7504	1.0900	2.6048	2.0062	2.5270	3.0582	3.0329	3.7694		1.7809
H11	2.1636	3.4671	1.0904	3.8943	2.0064	2.4633	2.4994	3.7694	4.3049	1.7809

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F4	109.334		C1	C2	H8	111.403
C1	C2	H9	111.300		C1	C3	F5	109.334
C1	C3	H10	111.403		C1	C3	H11	111.300
C2	C1	C3	112.412		C2	C1	H6	109.344
C2	C1	H7	108.919		C3	C1	H6	108.919
C3	C1	H7	109.344		F4	C2	H8	107.568
F4	C2	H9	107.559		F5	C3	H10	107.568
F5	C3	H11	107.559		H6	C1	H7	107.795
H8	C2	H9	109.528		H10	C3	H11	109.528