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	hartrees
Energy at 0K	-155.653912
Energy at 298.15K
HF Energy	-154.957097
Nuclear repulsion energy	102.836946

Atom	x (Å)	y (Å)	z (Å)
C1	-0.638	-1.870	0.000
C2	0.000	-0.845	0.000
C3	0.748	0.417	0.000
C4	-0.175	1.640	0.000
H5	-1.193	-2.775	0.000
H6	1.399	0.441	0.876
H7	1.399	0.441	-0.876
H8	0.413	2.559	0.000
H9	-0.815	1.639	-0.882
H10	-0.815	1.639	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2064	2.6740	3.5401	1.0621	3.2021	3.2021	4.5512	3.6220	3.6220
C2	1.2064		1.4677	2.4918	2.2685	2.0928	2.0928	3.4292	2.7594	2.7594
C3	2.6740	1.4677		1.5319	3.7360	1.0921	1.0921	2.1673	2.1709	2.1709
C4	3.5401	2.4918	1.5319		4.5308	2.1643	2.1643	1.0906	1.0901	1.0901
H5	1.0621	2.2685	3.7360	4.5308		4.2222	4.2222	5.5701	4.5167	4.5167
H6	3.2021	2.0928	1.0921	2.1643	4.2222		1.7527	2.4952	3.0710	2.5174
H7	3.2021	2.0928	1.0921	2.1643	4.2222	1.7527		2.4952	2.5174	3.0710
H8	4.5512	3.4292	2.1673	1.0906	5.5701	2.4952	2.4952		1.7700	1.7700
H9	3.6220	2.7594	2.1709	1.0901	4.5167	3.0710	2.5174	1.7700		1.7649
H10	3.6220	2.7594	2.1709	1.0901	4.5167	2.5174	3.0710	1.7700	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.723	C2	C1	H5	179.634
C2	C3	C4	112.328	C2	C3	H6	108.795
C2	C3	H7	108.795	C3	C4	H8	110.335
C3	C4	H9	110.650	C3	C4	H10	110.650
C4	C3	H6	110.012	C4	C3	H7	110.012
H6	C3	H7	106.729	H8	C4	H9	108.517
H8	C4	H10	108.517	H9	C4	H10	108.097

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

using model chemistry: QCISD/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: QCISD/aug-cc-pVTZ

States and conformations

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