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	hartrees
Energy at 0K	-156.876926
Energy at 298.15K
HF Energy	-156.160549
Nuclear repulsion energy	117.347509

Atom	x (Å)	y (Å)	z (Å)
C1	1.711	-0.255	-0.296
C2	0.541	0.529	0.305
C3	-0.718	-0.287	0.355
C4	-1.845	0.013	-0.286
H5	-0.677	-1.195	0.953
H6	1.492	-0.547	-1.324
H7	2.624	0.341	-0.297
H8	1.905	-1.165	0.275
H9	0.806	0.845	1.319
H10	0.362	1.438	-0.274
H11	-1.925	0.907	-0.894
H12	-2.720	-0.620	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5314	2.5154	3.5656	2.8541	1.0907	1.0905	1.0915	2.1532	2.1644	3.8631	4.4459
C2	1.5314		1.5015	2.5115	2.2077	2.1718	2.1765	2.1749	1.0941	1.0923	2.7680	3.4971
C3	2.5154	1.5015		1.3306	1.0872	2.7883	3.4630	2.7675	2.1293	2.1304	2.1077	2.1094
C4	3.5656	2.5115	1.3306		2.0874	3.5388	4.4806	3.9701	3.2087	2.6268	1.0836	1.0818
H5	2.8541	2.2077	1.0872	2.0874		3.2109	3.8495	2.6698	2.5484	3.0845	3.0632	2.4255
H6	1.0907	2.1718	2.7883	3.5388	3.2109		1.7676	1.7634	3.0646	2.5135	3.7375	4.3536
H7	1.0905	2.1765	3.4630	4.4806	3.8495	1.7676		1.7641	2.4837	2.5136	4.6223	5.4297
H8	1.0915	2.1749	2.7675	3.9701	2.6698	1.7634	1.7641		2.5170	3.0747	4.5081	4.6829
H9	2.1532	1.0941	2.1293	3.2087	2.5484	3.0646	2.4837	2.5170		1.7563	3.5158	4.1175
H10	2.1644	1.0923	2.1304	2.6268	3.0845	2.5135	2.5136	3.0747	1.7563		2.4285	3.7059
H11	3.8631	2.7680	2.1077	1.0836	3.0632	3.7375	4.6223	4.5081	3.5158	2.4285		1.8474
H12	4.4459	3.4971	2.1094	1.0818	2.4255	4.3536	5.4297	4.6829	4.1175	3.7059	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.064	C1	C2	H9	109.052
C1	C2	H10	110.041	C2	C1	H6	110.722
C2	C1	H7	111.104	C2	C1	H8	110.913
C2	C3	C4	124.831	C2	C3	H5	116.120
C3	C2	H9	109.229	C3	C2	H10	109.428
C3	C4	H11	121.280	C3	C4	H12	121.607
C4	C3	H5	119.040	H6	C1	H7	108.267
H6	C1	H8	107.814	H7	C1	H8	107.894
H9	C2	H10	106.887	H11	C4	H12	117.112

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: CCD/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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All results from a given calculation for CH2CHCH2CH3 (1-Butene)

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

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)