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	hartrees
Energy at 0K	-156.768288
Energy at 298.15K
HF Energy	-156.161071
Nuclear repulsion energy	117.977388

Atom	x (Å)	y (Å)	z (Å)
C1	1.706	-0.253	-0.292
C2	0.538	0.525	0.302
C3	-0.717	-0.287	0.348
C4	-1.838	0.013	-0.282
H5	-0.674	-1.192	0.936
H6	1.496	-0.542	-1.315
H7	2.612	0.342	-0.287
H8	1.899	-1.157	0.275
H9	0.796	0.838	1.311
H10	0.363	1.429	-0.273
H11	-1.923	0.904	-0.881
H12	-2.706	-0.617	-0.218

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5245	2.5065	3.5541	2.8384	1.0838	1.0838	1.0847	2.1416	2.1530	3.8547	4.4279
C2	1.5245		1.4953	2.4991	2.1954	2.1613	2.1645	2.1644	1.0872	1.0851	2.7566	3.4779
C3	2.5065	1.4953		1.3201	1.0802	2.7794	3.4471	2.7579	2.1169	2.1202	2.0935	2.0939
C4	3.5541	2.4991	1.3201		2.0711	3.5337	4.4622	3.9553	3.1864	2.6166	1.0767	1.0750
H5	2.8384	2.1954	1.0802	2.0711		3.1934	3.8276	2.6570	2.5340	3.0668	3.0420	2.4058
H6	1.0838	2.1613	2.7794	3.5337	3.1934		1.7562	1.7523	3.0475	2.5012	3.7371	4.3431
H7	1.0838	2.1645	3.4471	4.4622	3.8276	1.7562		1.7528	2.4694	2.4987	4.6086	5.4044
H8	1.0847	2.1644	2.7579	3.9553	2.6570	1.7523	1.7528		2.5035	3.0578	4.4938	4.6626
H9	2.1416	1.0872	2.1169	3.1864	2.5340	3.0475	2.4694	2.5035		1.7449	3.4934	4.0886
H10	2.1530	1.0851	2.1202	2.6166	3.0668	2.5012	2.4987	3.0578	1.7449		2.4232	3.6888
H11	3.8547	2.7566	2.0935	1.0767	3.0420	3.7371	4.6086	4.4938	3.4934	2.4232		1.8349
H12	4.4279	3.4779	2.0939	1.0750	2.4058	4.3431	5.4044	4.6626	4.0886	3.6888	1.8349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.200	C1	C2	H9	109.015
C1	C2	H10	110.040	C2	C1	H6	110.780
C2	C1	H7	111.038	C2	C1	H8	110.977
C2	C3	C4	125.046	C2	C3	H5	116.015
C3	C2	H9	109.090	C3	C2	H10	109.470
C3	C4	H11	121.394	C3	C4	H12	121.580
C4	C3	H5	118.933	H6	C1	H7	108.237
H6	C1	H8	107.815	H7	C1	H8	107.865
H9	C2	H10	106.876	H11	C4	H12	117.026

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

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

States and conformations

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