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	hartrees
Energy at 0K	-233.789389
Energy at 298.15K	-233.798891
HF Energy	-232.967146
Nuclear repulsion energy	226.294111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3531	3314	50.54
2	A₁	3183	2988	58.76
3	A₁	3103	2912	17.64
4	A₁	2283	2143	0.48
5	A₁	1577	1480	9.06
6	A₁	1488	1397	3.04
7	A₁	1333	1252	22.20
8	A₁	932	875	0.52
9	A₁	718	674	1.05
10	A₁	394	370	0.16
11	A₂	3186	2991	0.00
12	A₂	1538	1443	0.00
13	A₂	997	935	0.00
14	A₂	242	228	0.00
15	E	3190	2994	33.18
15	E	3190	2994	33.18
16	E	3177	2982	4.76
16	E	3177	2982	4.76
17	E	3098	2907	18.12
17	E	3098	2907	18.12
18	E	1560	1465	6.57
18	E	1560	1465	6.57
19	E	1547	1452	0.30
19	E	1547	1452	0.30
20	E	1458	1369	7.86
20	E	1458	1369	7.86
21	E	1293	1213	4.69
21	E	1293	1213	4.69
22	E	1089	1022	0.08
22	E	1089	1022	0.08
23	E	979	919	0.62
23	E	979	919	0.62
24	E	604	567	52.77
24	E	604	567	52.77
25	E	563	529	0.02
25	E	563	529	0.02
26	E	371	348	0.35
26	E	371	348	0.35
27	E	296	278	0.00
27	E	296	278	0.00
28	E	179	168	0.26
28	E	179	168	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.176
C2	0.000	0.000	-0.303
C3	0.000	1.452	-0.809
C4	1.258	-0.726	-0.809
C5	-1.258	-0.726	-0.809
C6	0.000	0.000	2.383
H7	0.000	0.000	3.450
H8	0.000	1.465	-1.904
H9	1.269	-0.733	-1.904
H10	-1.269	-0.733	-1.904
H11	-0.887	1.986	-0.454
H12	0.887	1.986	-0.454
H13	2.163	-0.225	-0.454
H14	1.276	-1.761	-0.454
H15	-1.276	-1.761	-0.454
H16	-2.163	-0.225	-0.454

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4786	2.4589	2.4589	2.4589	1.2074	2.2739	3.4106	3.4106	3.4106	2.7174	2.7174	2.7174	2.7174	2.7174	2.7174
C2	1.4786		1.5377	1.5377	1.5377	2.6860	3.7525	2.1705	2.1705	2.1705	2.1799	2.1799	2.1799	2.1799	2.1799	2.1799
C3	2.4589	1.5377		2.5152	2.5152	3.5066	4.4990	1.0956	2.7538	2.7538	1.0941	1.0941	2.7598	3.4753	3.4753	2.7598
C4	2.4589	1.5377	2.5152		2.5152	3.5066	4.4990	2.7538	1.0956	2.7538	3.4753	2.7598	1.0941	1.0941	2.7598	3.4753
C5	2.4589	1.5377	2.5152	2.5152		3.5066	4.4990	2.7538	2.7538	1.0956	2.7598	3.4753	3.4753	2.7598	1.0941	1.0941
C6	1.2074	2.6860	3.5066	3.5066	3.5066		1.0664	4.5307	4.5307	4.5307	3.5745	3.5745	3.5745	3.5745	3.5745	3.5745
H7	2.2739	3.7525	4.4990	4.4990	4.4990	1.0664		5.5506	5.5506	5.5506	4.4683	4.4683	4.4683	4.4683	4.4683	4.4683
H8	3.4106	2.1705	1.0956	2.7538	2.7538	4.5307	5.5506		2.5379	2.5379	1.7779	1.7779	3.1045	3.7603	3.7603	3.1045
H9	3.4106	2.1705	2.7538	1.0956	2.7538	4.5307	5.5506	2.5379		2.5379	3.7603	3.1045	1.7779	1.7779	3.1045	3.7603
H10	3.4106	2.1705	2.7538	2.7538	1.0956	4.5307	5.5506	2.5379	2.5379		3.1045	3.7603	3.7603	3.1045	1.7779	1.7779
H11	2.7174	2.1799	1.0941	3.4753	2.7598	3.5745	4.4683	1.7779	3.7603	3.1045		1.7738	3.7666	4.3260	3.7666	2.5522
H12	2.7174	2.1799	1.0941	2.7598	3.4753	3.5745	4.4683	1.7779	3.1045	3.7603	1.7738		2.5522	3.7666	4.3260	3.7666
H13	2.7174	2.1799	2.7598	1.0941	3.4753	3.5745	4.4683	3.1045	1.7779	3.7603	3.7666	2.5522		1.7738	3.7666	4.3260
H14	2.7174	2.1799	3.4753	1.0941	2.7598	3.5745	4.4683	3.7603	1.7779	3.1045	4.3260	3.7666	1.7738		2.5522	3.7666
H15	2.7174	2.1799	3.4753	2.7598	1.0941	3.5745	4.4683	3.7603	3.1045	1.7779	3.7666	4.3260	3.7666	2.5522		1.7738
H16	2.7174	2.1799	2.7598	3.4753	1.0941	3.5745	4.4683	3.1045	3.7603	1.7779	2.5522	3.7666	4.3260	3.7666	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.201	C1	C2	C4	109.201
C1	C2	C5	109.201	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.885
C2	C3	H11	110.718	C2	C3	H12	110.718
C2	C4	H9	109.885	C2	C4	H13	110.718
C2	C4	H14	110.718	C2	C5	H10	109.885
C2	C5	H15	110.718	C2	C5	H16	110.718
C3	C2	C4	109.740	C3	C2	C5	109.740
C4	C2	C5	109.740	H8	C3	H11	108.569
H8	C3	H12	108.569	H9	C4	H13	108.569
H9	C4	H14	108.569	H10	C5	H15	108.569
H10	C5	H16	108.569	H11	C3	H12	108.317
H13	C4	H14	108.317	H15	C5	H16	108.317

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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