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	hartrees
Energy at 0K	-155.728233
Energy at 298.15K
HF Energy	-154.957648
Nuclear repulsion energy	103.279245

Atom	x (Å)	y (Å)	z (Å)
C1	-0.633	-1.862	0.000
C2	0.000	-0.841	0.000
C3	0.742	0.414	0.000
C4	-0.174	1.634	0.000
H5	-1.183	-2.766	0.000
H6	1.392	0.441	0.874
H7	1.392	0.441	-0.874
H8	0.416	2.548	0.000
H9	-0.812	1.634	-0.881
H10	-0.812	1.634	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2013	2.6596	3.5260	1.0573	3.1889	3.1889	4.5334	3.6096	3.6096
C2	1.2013		1.4585	2.4813	2.2586	2.0845	2.0845	3.4149	2.7499	2.7499
C3	2.6596	1.4585		1.5248	3.7170	1.0897	1.0897	2.1584	2.1625	2.1625
C4	3.5260	2.4813	1.5248		4.5136	2.1538	2.1538	1.0881	1.0876	1.0876
H5	1.0573	2.2586	3.7170	4.5136		4.2039	4.2039	5.5490	4.5020	4.5020
H6	3.1889	2.0845	1.0897	2.1538	4.2039		1.7481	2.4815	3.0594	2.5063
H7	3.1889	2.0845	1.0897	2.1538	4.2039	1.7481		2.4815	2.5063	3.0594
H8	4.5334	3.4149	2.1584	1.0881	5.5490	2.4815	2.4815		1.7662	1.7662
H9	3.6096	2.7499	2.1625	1.0876	4.5020	3.0594	2.5063	1.7662		1.7611
H10	3.6096	2.7499	2.1625	1.0876	4.5020	2.5063	3.0594	1.7662	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.749	C2	C1	H5	179.489
C2	C3	C4	112.535	C2	C3	H6	108.915
C2	C3	H7	108.915	C3	C4	H8	110.275
C3	C4	H9	110.637	C3	C4	H10	110.637
C4	C3	H6	109.818	C4	C3	H7	109.818
H6	C3	H7	106.659	H8	C4	H9	108.548
H8	C4	H10	108.548	H9	C4	H10	108.123

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/aug-cc-pVTZ

States and conformations

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