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	hartrees
Energy at 0K	-156.890595
Energy at 298.15K
HF Energy	-156.145686
Nuclear repulsion energy	116.706108

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-0.245	-0.300
C2	0.542	0.523	0.315
C3	-0.717	-0.304	0.344
C4	-1.861	0.023	-0.281
H5	-0.666	-1.240	0.908
H6	1.502	-0.524	-1.337
H7	2.637	0.362	-0.292
H8	1.922	-1.167	0.262
H9	0.801	0.823	1.341
H10	0.359	1.445	-0.254
H11	-1.946	0.946	-0.854
H12	-2.739	-0.618	-0.236

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5369	2.5241	3.5942	2.8557	1.0966	1.0968	1.0975	2.1644	2.1726	3.8978	4.4779
C2	1.5369		1.5067	2.5258	2.2176	2.1779	2.1866	2.1820	1.1003	1.0987	2.7817	3.5169
C3	2.5241	1.5067		1.3441	1.0935	2.7916	3.4777	2.7770	2.1375	2.1386	2.1235	2.1266
C4	3.5942	2.5258	1.3441		2.1062	3.5665	4.5104	4.0023	3.2181	2.6363	1.0896	1.0877
H5	2.8557	2.2176	1.0935	2.1062		3.2015	3.8617	2.6679	2.5677	3.0994	3.0855	2.4478
H6	1.0966	2.1779	2.7916	3.5665	3.2015		1.7788	1.7739	3.0785	2.5209	3.7792	4.3818
H7	1.0968	2.1866	3.4777	4.5104	3.8617	1.7788		1.7765	2.5004	2.5226	4.6543	5.4643
H8	1.0975	2.1820	2.7770	4.0023	2.6679	1.7739	1.7765		2.5261	3.0872	4.5466	4.7189
H9	2.1644	1.1003	2.1375	3.2181	2.5677	3.0785	2.5004	2.5261		1.7680	3.5186	4.1341
H10	2.1726	1.0987	2.1386	2.6363	3.0994	2.5209	2.5226	3.0872	1.7680		2.4339	3.7215
H11	3.8978	2.7817	2.1235	1.0896	3.0855	3.7792	4.6543	4.5466	3.5186	2.4339		1.8586
H12	4.4779	3.5169	2.1266	1.0877	2.4478	4.3818	5.4643	4.7189	4.1341	3.7215	1.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.055	C1	C2	H9	109.190
C1	C2	H10	109.930	C2	C1	H6	110.466
C2	C1	H7	111.149	C2	C1	H8	110.735
C2	C3	C4	124.661	C2	C3	H5	116.142
C3	C2	H9	109.159	C3	C2	H10	109.345
C3	C4	H11	121.161	C3	C4	H12	121.620
C4	C3	H5	119.192	H6	C1	H7	108.382
H6	C1	H8	107.888	H7	C1	H8	108.111
H9	C2	H10	107.028	H11	C4	H12	117.219

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

using model chemistry: MP4=FULL/6-311G**

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=FULL/6-311G**

States and conformations

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