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	hartrees
Energy at 0K	-317.538047
Energy at 298.15K
HF Energy	-317.178628
Nuclear repulsion energy	187.852886

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.965
C2	0.000	1.260	0.130
C3	0.000	-1.260	0.130
F4	1.183	1.331	-0.607
F5	-1.183	-1.331	-0.607
H6	0.880	-0.006	1.611
H7	-0.880	0.006	1.611
H8	-0.825	1.269	-0.579
H9	-0.046	2.150	0.755
H10	0.825	-1.269	-0.579
H11	0.046	-2.150	0.755

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5115	1.5115	2.3758	2.3758	1.0913	1.0913	2.1628	2.1611	2.1628	2.1611
C2	1.5115		2.5198	1.3959	2.9422	2.1373	2.1303	1.0881	1.0885	2.7535	3.4672
C3	1.5115	2.5198		2.9422	1.3959	2.1303	2.1373	2.7535	3.4672	1.0881	1.0885
F4	2.3758	1.3959	2.9422		3.5615	2.6073	3.3062	2.0091	2.0093	2.6251	3.9073
F5	2.3758	2.9422	1.3959	3.5615		3.3062	2.6073	2.6251	3.9073	2.0091	2.0093
H6	1.0913	2.1373	2.1303	2.6073	3.3062		1.7603	3.0543	2.4980	2.5286	2.4548
H7	1.0913	2.1303	2.1373	3.3062	2.6073	1.7603		2.5286	2.4548	3.0543	2.4980
H8	2.1628	1.0881	2.7535	2.0091	2.6251	3.0543	2.5286		1.7780	3.0280	3.7727
H9	2.1611	1.0885	3.4672	2.0093	3.9073	2.4980	2.4548	1.7780		3.7727	4.3016
H10	2.1628	2.7535	1.0881	2.6251	2.0091	2.5286	3.0543	3.0280	3.7727		1.7780
H11	2.1611	3.4672	1.0885	3.9073	2.0093	2.4548	2.4980	3.7727	4.3016	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.534	C1	C2	H8	111.562
C1	C2	H9	111.404	C1	C3	F5	109.534
C1	C3	H10	111.562	C1	C3	H11	111.404
C2	C1	C3	112.926	C2	C1	H6	109.340
C2	C1	H7	108.788	C3	C1	H6	108.788
C3	C1	H7	109.340	F4	C2	H8	107.315
F4	C2	H9	107.302	F5	C3	H10	107.315
F5	C3	H11	107.302	H6	C1	H7	107.515
H8	C2	H9	109.549	H10	C3	H11	109.549

Number	Element	Mulliken
1	C	-0.210
2	C	0.099
3	C	0.099
4	F	-0.465
5	F	-0.465
6	H	0.159
7	H	0.159
8	H	0.165
9	H	0.146
10	H	0.165
11	H	0.146

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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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	x	y	z
x	5.744	0.067	0.001
y	0.067	6.323	0.000
z	0.001	0.000	5.734

<r²>	130.171
(<r²>)^1/2	11.409

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

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