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	hartrees
Energy at 0K	-156.892649
Energy at 298.15K
HF Energy	-156.163939
Nuclear repulsion energy	117.306692

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.249	-0.295
C2	0.540	0.524	0.307
C3	-0.717	-0.296	0.345
C4	-1.851	0.018	-0.281
H5	-0.670	-1.217	0.919
H6	1.503	-0.532	-1.326
H7	2.627	0.350	-0.286
H8	1.910	-1.163	0.269
H9	0.799	0.833	1.324
H10	0.359	1.437	-0.264
H11	-1.936	0.925	-0.866
H12	-2.723	-0.618	-0.225

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5306	2.5159	3.5767	2.8467	1.0906	1.0904	1.0915	2.1523	2.1640	3.8787	4.4550
C2	1.5306		1.5016	2.5138	2.2071	2.1712	2.1764	2.1737	1.0938	1.0919	2.7698	3.4985
C3	2.5159	1.5016		1.3327	1.0862	2.7889	3.4636	2.7671	2.1289	2.1289	2.1086	2.1105
C4	3.5767	2.5138	1.3327		2.0879	3.5563	4.4901	3.9800	3.2035	2.6263	1.0832	1.0813
H5	2.8467	2.2071	1.0862	2.0879		3.1991	3.8442	2.6612	2.5542	3.0826	3.0628	2.4255
H6	1.0906	2.1712	2.7889	3.5563	3.1991		1.7675	1.7629	3.0637	2.5131	3.7643	4.3686
H7	1.0904	2.1764	3.4636	4.4901	3.8442	1.7675		1.7641	2.4833	2.5147	4.6359	5.4375
H8	1.0915	2.1737	2.7671	3.9800	2.6612	1.7629	1.7641		2.5161	3.0738	4.5215	4.6911
H9	2.1523	1.0938	2.1289	3.2035	2.5542	3.0637	2.4833	2.5161		1.7557	3.5058	4.1126
H10	2.1640	1.0919	2.1289	2.6263	3.0826	2.5131	2.5147	3.0738	1.7557		2.4277	3.7049
H11	3.8787	2.7698	2.1086	1.0832	3.0628	3.7643	4.6359	4.5215	3.5058	2.4277		1.8474
H12	4.4550	3.4985	2.1105	1.0813	2.4255	4.3686	5.4375	4.6911	4.1126	3.7049	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.131	C1	C2	H9	109.054
C1	C2	H10	110.086	C2	C1	H6	110.729
C2	C1	H7	111.160	C2	C1	H8	110.877
C2	C3	C4	124.874	C2	C3	H5	116.125
C3	C2	H9	109.212	C3	C2	H10	109.323
C3	C4	H11	121.229	C3	C4	H12	121.574
C4	C3	H5	118.994	H6	C1	H7	108.269
H6	C1	H8	107.778	H7	C1	H8	107.898
H9	C2	H10	106.891	H11	C4	H12	117.197

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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

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