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	hartrees
Energy at 0K	-156.924298
Energy at 298.15K
HF Energy	-156.167867
Nuclear repulsion energy	117.120247

Atom	x (Å)	y (Å)	z (Å)
C1	1.717	-0.249	-0.296
C2	0.540	0.527	0.307
C3	-0.714	-0.299	0.345
C4	-1.855	0.018	-0.280
H5	-0.664	-1.224	0.916
H6	1.500	-0.539	-1.325
H7	2.628	0.353	-0.293
H8	1.914	-1.160	0.274
H9	0.800	0.837	1.325
H10	0.356	1.438	-0.269
H11	-1.940	0.931	-0.860
H12	-2.727	-0.622	-0.228

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5334	2.5147	3.5826	2.8441	1.0918	1.0917	1.0926	2.1558	2.1682	3.8843	4.4603
C2	1.5334		1.5018	2.5182	2.2101	2.1732	2.1797	2.1757	1.0953	1.0938	2.7708	3.5041
C3	2.5147	1.5018		1.3394	1.0883	2.7836	3.4643	2.7660	2.1314	2.1304	2.1136	2.1177
C4	3.5826	2.5182	1.3394		2.0960	3.5580	4.4959	3.9874	3.2090	2.6281	1.0845	1.0827
H5	2.8441	2.2101	1.0883	2.0960		3.1898	3.8452	2.6569	2.5608	3.0872	3.0701	2.4346
H6	1.0918	2.1732	2.7836	3.5580	3.1898		1.7705	1.7651	3.0673	2.5172	3.7697	4.3674
H7	1.0917	2.1797	3.4643	4.4959	3.8452	1.7705		1.7670	2.4890	2.5183	4.6395	5.4434
H8	1.0926	2.1757	2.7660	3.9874	2.6569	1.7651	1.7670		2.5167	3.0779	4.5288	4.6983
H9	2.1558	1.0953	2.1314	3.2090	2.5608	3.0673	2.4890	2.5167		1.7600	3.5059	4.1207
H10	2.1682	1.0938	2.1304	2.6281	3.0872	2.5172	2.5183	3.0779	1.7600		2.4249	3.7082
H11	3.8843	2.7708	2.1136	1.0845	3.0701	3.7697	4.6395	4.5288	3.5059	2.4249		1.8518
H12	4.4603	3.5041	2.1177	1.0827	2.4346	4.3674	5.4434	4.6983	4.1207	3.7082	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.896	C1	C2	H9	109.056
C1	C2	H10	110.111	C2	C1	H6	110.630
C2	C1	H7	111.154	C2	C1	H8	110.776
C2	C3	C4	124.732	C2	C3	H5	116.231
C3	C2	H9	109.308	C3	C2	H10	109.322
C3	C4	H11	121.025	C3	C4	H12	121.575
C4	C3	H5	119.032	H6	C1	H7	108.362
H6	C1	H8	107.812	H7	C1	H8	107.987
H9	C2	H10	107.022	H11	C4	H12	117.400

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

using model chemistry: MP4/Def2TZVPP

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: MP4/Def2TZVPP

States and conformations

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