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	hartrees
Energy at 0K	-155.648298
Energy at 298.15K
HF Energy	-154.957386
Nuclear repulsion energy	102.932118

Atom	x (Å)	y (Å)	z (Å)
C1	-0.638	-1.866	0.000
C2	0.000	-0.845	0.000
C3	0.748	0.416	0.000
C4	-0.174	1.639	0.000
H5	-1.195	-2.770	0.000
H6	1.399	0.440	0.876
H7	1.399	0.440	-0.876
H8	0.413	2.557	0.000
H9	-0.814	1.637	-0.882
H10	-0.814	1.637	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2037	2.6701	3.5352	1.0618	3.1989	3.1989	4.5460	3.6166	3.6166
C2	1.2037		1.4667	2.4903	2.2655	2.0918	2.0918	3.4272	2.7574	2.7574
C3	2.6701	1.4667		1.5316	3.7319	1.0916	1.0916	2.1668	2.1700	2.1700
C4	3.5352	2.4903	1.5316		4.5254	2.1636	2.1636	1.0900	1.0895	1.0895
H5	1.0618	2.2655	3.7319	4.5254		4.2187	4.2187	5.5643	4.5106	4.5106
H6	3.1989	2.0918	1.0916	2.1636	4.2187		1.7517	2.4945	3.0696	2.5165
H7	3.1989	2.0918	1.0916	2.1636	4.2187	1.7517		2.4945	2.5165	3.0696
H8	4.5460	3.4272	2.1668	1.0900	5.5643	2.4945	2.4945		1.7691	1.7691
H9	3.6166	2.7574	2.1700	1.0895	4.5106	3.0696	2.5165	1.7691		1.7639
H10	3.6166	2.7574	2.1700	1.0895	4.5106	2.5165	3.0696	1.7691	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.648	C2	C1	H5	179.610
C2	C3	C4	112.298	C2	C3	H6	108.821
C2	C3	H7	108.821	C3	C4	H8	110.353
C3	C4	H9	110.636	C3	C4	H10	110.636
C4	C3	H6	110.007	C4	C3	H7	110.007
H6	C3	H7	106.717	H8	C4	H9	108.525
H8	C4	H10	108.525	H9	C4	H10	108.090

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)

using model chemistry: CCD/aug-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 CHCCH2CH3 (1-Butyne)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)