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=FULL/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.959
C2	0.000	1.254	0.125
C3	0.000	-1.254	0.125
F4	1.183	1.326	-0.598
F5	-1.183	-1.326	-0.598
H6	0.881	-0.005	1.601
H7	-0.881	0.005	1.601
H8	-0.821	1.255	-0.589
H9	-0.057	2.142	0.749
H10	0.821	-1.255	-0.589
H11	0.057	-2.142	0.749

Atom - Atom Distances (Å)

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5064	1.5064	2.3626	2.3626	1.0902	1.0902	2.1547	2.1534	2.1547	2.1534
C2	1.5064		2.5087	1.3880	2.9292	2.1310	2.1254	1.0873	1.0874	2.7349	3.4543
C3	1.5064	2.5087		2.9292	1.3880	2.1254	2.1310	2.7349	3.4543	1.0873	1.0874
F4	2.3626	1.3880	2.9292		3.5539	2.5881	3.2927	2.0048	2.0052	2.6065	3.8877
F5	2.3626	2.9292	1.3880	3.5539		3.2927	2.5881	2.6065	3.8877	2.0048	2.0052
H6	1.0902	2.1310	2.1254	2.5881	3.2927		1.7623	3.0458	2.4932	2.5219	2.4440
H7	1.0902	2.1254	2.1310	3.2927	2.5881	1.7623		2.5219	2.4440	3.0458	2.4932
H8	2.1547	1.0873	2.7349	2.0048	2.6065	3.0458	2.5219		1.7777	2.9993	3.7556
H9	2.1534	1.0874	3.4543	2.0052	3.8877	2.4932	2.4440	1.7777		3.7556	4.2865
H10	2.1547	2.7349	1.0873	2.6065	2.0048	2.5219	3.0458	2.9993	3.7556		1.7777
H11	2.1534	3.4543	1.0874	3.8877	2.0052	2.4440	2.4932	3.7556	4.2865	1.7777

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F4	109.357		C1	C2	H8	111.330
C1	C2	H9	111.211		C1	C3	F5	109.357
C1	C3	H10	111.330		C1	C3	H11	111.211
C2	C1	C3	112.749		C2	C1	H6	109.253
C2	C1	H7	108.812		C3	C1	H6	108.812
C3	C1	H7	109.253		F4	C2	H8	107.560
F4	C2	H9	107.579		F5	C3	H10	107.560
F5	C3	H11	107.579		H6	C1	H7	107.844
H8	C2	H9	109.662		H10	C3	H11	109.662