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	hartrees
Energy at 0K	-233.874385
Energy at 298.15K
HF Energy	-232.983733
Nuclear repulsion energy	226.577265

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.180
C2	0.000	0.000	-0.311
C3	0.000	1.452	-0.812
C4	1.257	-0.726	-0.812
C5	-1.257	-0.726	-0.812
C6	0.000	0.000	2.386
H7	0.000	0.000	3.438
H8	0.000	1.458	-1.885
H9	1.263	-0.729	-1.885
H10	-1.263	-0.729	-1.885
H11	-0.873	1.966	-0.451
H12	0.873	1.966	-0.451
H13	2.139	-0.228	-0.451
H14	1.267	-1.739	-0.451
H15	-1.267	-1.739	-0.451
H16	-2.139	-0.228	-0.451

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4910	2.4646	2.4646	2.4646	1.2058	2.2574	3.3941	3.3941	3.3941	2.7002	2.7002	2.7002	2.7002	2.7002	2.7002
C2	1.4910		1.5355	1.5355	1.5355	2.6968	3.7485	2.1455	2.1455	2.1455	2.1560	2.1560	2.1560	2.1560	2.1560	2.1560
C3	2.4646	1.5355		2.5141	2.5141	3.5116	4.4903	1.0731	2.7389	2.7389	1.0753	1.0753	2.7433	3.4516	3.4516	2.7433
C4	2.4646	1.5355	2.5141		2.5141	3.5116	4.4903	2.7389	1.0731	2.7389	3.4516	2.7433	1.0753	1.0753	2.7433	3.4516
C5	2.4646	1.5355	2.5141	2.5141		3.5116	4.4903	2.7389	2.7389	1.0731	2.7433	3.4516	3.4516	2.7433	1.0753	1.0753
C6	1.2058	2.6968	3.5116	3.5116	3.5116		1.0517	4.5127	4.5127	4.5127	3.5609	3.5609	3.5609	3.5609	3.5609	3.5609
H7	2.2574	3.7485	4.4903	4.4903	4.4903	1.0517		5.5185	5.5185	5.5185	4.4445	4.4445	4.4445	4.4445	4.4445	4.4445
H8	3.3941	2.1455	1.0731	2.7389	2.7389	4.5127	5.5185		2.5256	2.5256	1.7532	1.7532	3.0777	3.7256	3.7256	3.0777
H9	3.3941	2.1455	2.7389	1.0731	2.7389	4.5127	5.5185	2.5256		2.5256	3.7256	3.0777	1.7532	1.7532	3.0777	3.7256
H10	3.3941	2.1455	2.7389	2.7389	1.0731	4.5127	5.5185	2.5256	2.5256		3.0777	3.7256	3.7256	3.0777	1.7532	1.7532
H11	2.7002	2.1560	1.0753	3.4516	2.7433	3.5609	4.4445	1.7532	3.7256	3.0777		1.7453	3.7263	4.2786	3.7263	2.5334
H12	2.7002	2.1560	1.0753	2.7433	3.4516	3.5609	4.4445	1.7532	3.0777	3.7256	1.7453		2.5334	3.7263	4.2786	3.7263
H13	2.7002	2.1560	2.7433	1.0753	3.4516	3.5609	4.4445	3.0777	1.7532	3.7256	3.7263	2.5334		1.7453	3.7263	4.2786
H14	2.7002	2.1560	3.4516	1.0753	2.7433	3.5609	4.4445	3.7256	1.7532	3.0777	4.2786	3.7263	1.7453		2.5334	3.7263
H15	2.7002	2.1560	3.4516	2.7433	1.0753	3.5609	4.4445	3.7256	3.0777	1.7532	3.7263	4.2786	3.7263	2.5334		1.7453
H16	2.7002	2.1560	2.7433	3.4516	1.0753	3.5609	4.4445	3.0777	3.7256	1.7532	2.5334	3.7263	4.2786	3.7263	1.7453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.034	C1	C2	C4	109.034
C1	C2	C5	109.034	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.389
C2	C3	H11	110.088	C2	C3	H12	110.088
C2	C4	H9	109.389	C2	C4	H13	110.088
C2	C4	H14	110.088	C2	C5	H10	109.389
C2	C5	H15	110.088	C2	C5	H16	110.088
C3	C2	C4	109.904	C3	C2	C5	109.904
C4	C2	C5	109.904	H8	C3	H11	109.383
H8	C3	H12	109.383	H9	C4	H13	109.383
H9	C4	H14	109.383	H10	C5	H15	109.383
H10	C5	H16	109.383	H11	C3	H12	108.490
H13	C4	H14	108.489	H15	C5	H16	108.489

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)

using model chemistry: MP3/6-31+G**

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 C6H10 (1-Butyne, 3,3-dimethyl-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)