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	hartrees
Energy at 0K	-156.890403
Energy at 298.15K
HF Energy	-156.168497
Nuclear repulsion energy	117.397859

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.250	-0.295
C2	0.540	0.525	0.306
C3	-0.717	-0.295	0.345
C4	-1.848	0.017	-0.281
H5	-0.670	-1.214	0.921
H6	1.502	-0.534	-1.325
H7	2.625	0.349	-0.285
H8	1.907	-1.163	0.270
H9	0.799	0.835	1.322
H10	0.359	1.436	-0.267
H11	-1.934	0.923	-0.868
H12	-2.720	-0.619	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5304	2.5143	3.5729	2.8450	1.0899	1.0897	1.0907	2.1513	2.1629	3.8753	4.4507
C2	1.5304		1.5009	2.5111	2.2060	2.1700	2.1750	2.1725	1.0930	1.0911	2.7672	3.4955
C3	2.5143	1.5009		1.3304	1.0857	2.7872	3.4612	2.7643	2.1278	2.1281	2.1063	2.1080
C4	3.5729	2.5111	1.3304		2.0856	3.5523	4.4858	3.9746	3.2009	2.6244	1.0826	1.0808
H5	2.8450	2.2060	1.0857	2.0856		3.1979	3.8413	2.6582	2.5524	3.0813	3.0603	2.4230
H6	1.0899	2.1700	2.7872	3.5523	3.1979		1.7667	1.7621	3.0617	2.5106	3.7601	4.3642
H7	1.0897	2.1750	3.4612	4.4858	3.8413	1.7667		1.7632	2.4810	2.5131	4.6323	5.4327
H8	1.0907	2.1725	2.7643	3.9746	2.6582	1.7621	1.7632		2.5146	3.0718	4.5165	4.6852
H9	2.1513	1.0930	2.1278	3.2009	2.5524	3.0617	2.4810	2.5146		1.7551	3.5034	4.1097
H10	2.1629	1.0911	2.1281	2.6244	3.0813	2.5106	2.5131	3.0718	1.7551		2.4261	3.7026
H11	3.8753	2.7672	2.1063	1.0826	3.0603	3.7601	4.6323	4.5165	3.5034	2.4261		1.8462
H12	4.4507	3.4955	2.1080	1.0808	2.4230	4.3642	5.4327	4.6852	4.1097	3.7026	1.8462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.082	C1	C2	H9	109.037
C1	C2	H10	110.057	C2	C1	H6	110.701
C2	C1	H7	111.111	C2	C1	H8	110.849
C2	C3	C4	124.866	C2	C3	H5	116.118
C3	C2	H9	109.224	C3	C2	H10	109.357
C3	C4	H11	121.260	C3	C4	H12	121.578
C4	C3	H5	119.009	H6	C1	H7	108.304
H6	C1	H8	107.819	H7	C1	H8	107.932
H9	C2	H10	106.946	H11	C4	H12	117.161

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

using model chemistry: CCD/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: CCD/Def2TZVPP

States and conformations

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