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	hartrees
Energy at 0K	-157.003812
Energy at 298.15K
HF Energy	-156.168192
Nuclear repulsion energy	117.283552

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.248	-0.295
C2	0.540	0.525	0.308
C3	-0.714	-0.299	0.344
C4	-1.853	0.019	-0.280
H5	-0.664	-1.223	0.913
H6	1.500	-0.535	-1.324
H7	2.625	0.354	-0.291
H8	1.912	-1.159	0.272
H9	0.798	0.833	1.324
H10	0.356	1.436	-0.265
H11	-1.938	0.930	-0.857
H12	-2.724	-0.619	-0.228

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5312	2.5133	3.5791	2.8417	1.0899	1.0897	1.0908	2.1528	2.1643	3.8800	4.4559
C2	1.5312		1.5008	2.5152	2.2067	2.1698	2.1756	2.1722	1.0933	1.0916	2.7677	3.4995
C3	2.5133	1.5008		1.3368	1.0857	2.7816	3.4605	2.7639	2.1283	2.1276	2.1100	2.1140
C4	3.5791	2.5152	1.3368		2.0920	3.5549	4.4900	3.9831	3.2036	2.6246	1.0824	1.0806
H5	2.8417	2.2067	1.0857	2.0920		3.1870	3.8405	2.6552	2.5559	3.0816	3.0644	2.4309
H6	1.0899	2.1698	2.7816	3.5549	3.1870		1.7676	1.7623	3.0625	2.5125	3.7656	4.3640
H7	1.0897	2.1756	3.4605	4.4900	3.8405	1.7676		1.7643	2.4848	2.5131	4.6333	5.4365
H8	1.0908	2.1722	2.7639	3.9831	2.6552	1.7623	1.7643		2.5130	3.0723	4.5231	4.6937
H9	2.1528	1.0933	2.1283	3.2036	2.5559	3.0625	2.4848	2.5130		1.7567	3.5006	4.1136
H10	2.1643	1.0916	2.1276	2.6246	3.0816	2.5125	2.5131	3.0723	1.7567		2.4225	3.7026
H11	3.8800	2.7677	2.1100	1.0824	3.0644	3.7656	4.6333	4.5231	3.5006	2.4225		1.8476
H12	4.4559	3.4995	2.1140	1.0806	2.4309	4.3640	5.4365	4.6937	4.1136	3.7026	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.972	C1	C2	H9	109.087
C1	C2	H10	110.084	C2	C1	H6	110.622
C2	C1	H7	111.103	C2	C1	H8	110.763
C2	C3	C4	124.738	C2	C3	H5	116.183
C3	C2	H9	109.247	C3	C2	H10	109.290
C3	C4	H11	121.067	C3	C4	H12	121.601
C4	C3	H5	119.073	H6	C1	H7	108.386
H6	C1	H8	107.828	H7	C1	H8	108.023
H9	C2	H10	107.031	H11	C4	H12	117.332

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

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/Def2TZVPP

States and conformations

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