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	hartrees
Energy at 0K	-317.166000
Energy at 298.15K
HF Energy	-316.091757
Nuclear repulsion energy	188.023631

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.969
C2	0.000	1.259	0.128
C3	0.000	-1.259	0.128
F4	1.182	1.323	-0.606
F5	-1.182	-1.323	-0.606
H6	0.883	-0.005	1.612
H7	-0.883	0.005	1.612
H8	-0.827	1.263	-0.582
H9	-0.048	2.152	0.751
H10	0.827	-1.263	-0.582
H11	0.048	-2.152	0.751

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5140	1.5140	2.3725	2.3725	1.0929	1.0929	2.1644	2.1637	2.1644	2.1637
C2	1.5140		2.5179	1.3930	2.9331	2.1404	2.1346	1.0900	1.0902	2.7476	3.4679
C3	1.5140	2.5179		2.9331	1.3930	2.1346	2.1404	2.7476	3.4679	1.0900	1.0902
F4	2.3725	1.3930	2.9331		3.5486	2.6029	3.3054	2.0107	2.0104	2.6106	3.8996
F5	2.3725	2.9331	1.3930	3.5486		3.3054	2.6029	2.6106	3.8996	2.0107	2.0104
H6	1.0929	2.1404	2.1346	2.6029	3.3054		1.7666	3.0576	2.5024	2.5300	2.4600
H7	1.0929	2.1346	2.1404	3.3054	2.6029	1.7666		2.5300	2.4600	3.0576	2.5024
H8	2.1644	1.0900	2.7476	2.0107	2.6106	3.0576	2.5300		1.7817	3.0201	3.7692
H9	2.1637	1.0902	3.4679	2.0104	3.8996	2.5024	2.4600	1.7817		3.7692	4.3055
H10	2.1644	2.7476	1.0900	2.6106	2.0107	2.5300	3.0576	3.0201	3.7692		1.7817
H11	2.1637	3.4679	1.0902	3.8996	2.0104	2.4600	2.5024	3.7692	4.3055	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.330	C1	C2	H8	111.398
C1	C2	H9	111.336	C1	C3	F5	109.330
C1	C3	H10	111.398	C1	C3	H11	111.336
C2	C1	C3	112.511	C2	C1	H6	109.319
C2	C1	H7	108.868	C3	C1	H6	108.868
C3	C1	H7	109.319	F4	C2	H8	107.520
F4	C2	H9	107.486	F5	C3	H10	107.520
F5	C3	H11	107.486	H6	C1	H7	107.846
H8	C2	H9	109.616	H10	C3	H11	109.616

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)

using model chemistry: QCISD/aug-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 CH2FCH2CH2F (1,3-difluoropropane)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)