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	hartrees
Energy at 0K	-234.524277
Energy at 298.15K	-234.533496
HF Energy	-234.524277
Nuclear repulsion energy	225.890121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3430	3381	61.69
2	A₁	3061	3017	69.93
3	A₁	2988	2945	30.91
4	A₁	2163	2132	12.30
5	A₁	1495	1474	7.50
6	A₁	1402	1382	0.67
7	A₁	1246	1228	21.98
8	A₁	877	864	1.43
9	A₁	684	674	0.46
10	A₁	378	373	0.08
11	A₂	3065	3021	0.00
12	A₂	1451	1430	0.00
13	A₂	951	938	0.00
14	A₂	209	206	0.00
15	E	3069	3025	43.35
15	E	3069	3025	43.33
16	E	3055	3011	5.94
16	E	3055	3011	5.94
17	E	2981	2938	27.90
17	E	2981	2938	27.89
18	E	1475	1454	7.35
18	E	1475	1454	7.35
19	E	1462	1441	0.24
19	E	1462	1441	0.24
20	E	1368	1348	5.53
20	E	1368	1348	5.53
21	E	1196	1179	6.66
21	E	1196	1179	6.65
22	E	1031	1016	0.34
22	E	1031	1016	0.34
23	E	911	898	0.11
23	E	911	898	0.11
24	E	617	608	51.00
24	E	617	608	50.99
25	E	542	534	3.39
25	E	542	534	3.38
26	E	351	346	0.51
26	E	351	346	0.51
27	E	270	266	0.00
27	E	270	266	0.00
28	E	168	165	0.72
28	E	168	165	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.170
C2	0.000	0.000	-0.298
C3	0.000	1.460	-0.807
C4	1.264	-0.730	-0.807
C5	-1.264	-0.730	-0.807
C6	0.000	0.000	2.380
H7	0.000	0.000	3.446
H8	0.000	1.470	-1.904
H9	1.273	-0.735	-1.904
H10	-1.273	-0.735	-1.904
H11	-0.888	1.994	-0.453
H12	0.888	1.994	-0.453
H13	2.171	-0.229	-0.453
H14	1.283	-1.766	-0.453
H15	-1.283	-1.766	-0.453
H16	-2.171	-0.229	-0.453

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4679	2.4581	2.4581	2.4581	1.2097	2.2758	3.4075	3.4075	3.4075	2.7206	2.7206	2.7206	2.7206	2.7206	2.7206
C2	1.4679		1.5464	1.5464	1.5464	2.6776	3.7437	2.1775	2.1775	2.1775	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885
C3	2.4581	1.5464		2.5287	2.5287	3.5058	4.4970	1.0964	2.7644	2.7644	1.0948	1.0948	2.7729	3.4897	3.4897	2.7729
C4	2.4581	1.5464	2.5287		2.5287	3.5058	4.4970	2.7644	1.0964	2.7644	3.4897	2.7729	1.0948	1.0948	2.7729	3.4897
C5	2.4581	1.5464	2.5287	2.5287		3.5058	4.4970	2.7644	2.7644	1.0964	2.7729	3.4897	3.4897	2.7729	1.0948	1.0948
C6	1.2097	2.6776	3.5058	3.5058	3.5058		1.0661	4.5290	4.5290	4.5290	3.5768	3.5768	3.5768	3.5768	3.5768	3.5768
H7	2.2758	3.7437	4.4970	4.4970	4.4970	1.0661		5.5482	5.5482	5.5482	4.4690	4.4690	4.4690	4.4690	4.4690	4.4690
H8	3.4075	2.1775	1.0964	2.7644	2.7644	4.5290	5.5482		2.5466	2.5466	1.7792	1.7792	3.1148	3.7713	3.7713	3.1148
H9	3.4075	2.1775	2.7644	1.0964	2.7644	4.5290	5.5482	2.5466		2.5466	3.7713	3.1148	1.7792	1.7792	3.1148	3.7713
H10	3.4075	2.1775	2.7644	2.7644	1.0964	4.5290	5.5482	2.5466	2.5466		3.1148	3.7713	3.7713	3.1148	1.7792	1.7792
H11	2.7206	2.1885	1.0948	3.4897	2.7729	3.5768	4.4690	1.7792	3.7713	3.1148		1.7751	3.7809	4.3419	3.7809	2.5668
H12	2.7206	2.1885	1.0948	2.7729	3.4897	3.5768	4.4690	1.7792	3.1148	3.7713	1.7751		2.5668	3.7809	4.3419	3.7809
H13	2.7206	2.1885	2.7729	1.0948	3.4897	3.5768	4.4690	3.1148	1.7792	3.7713	3.7809	2.5668		1.7751	3.7809	4.3419
H14	2.7206	2.1885	3.4897	1.0948	2.7729	3.5768	4.4690	3.7713	1.7792	3.1148	4.3419	3.7809	1.7751		2.5668	3.7809
H15	2.7206	2.1885	3.4897	2.7729	1.0948	3.5768	4.4690	3.7713	3.1148	1.7792	3.7809	4.3419	3.7809	2.5668		1.7751
H16	2.7206	2.1885	2.7729	3.4897	1.0948	3.5768	4.4690	3.1148	3.7713	1.7792	2.5668	3.7809	4.3419	3.7809	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.246	C1	C2	C4	109.246
C1	C2	C5	109.246	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.785
C2	C3	H11	110.751	C2	C3	H12	110.751
C2	C4	H9	109.785	C2	C4	H13	110.751
C2	C4	H14	110.751	C2	C5	H10	109.785
C2	C5	H15	110.751	C2	C5	H16	110.751
C3	C2	C4	109.696	C3	C2	C5	109.696
C4	C2	C5	109.696	H8	C3	H11	108.580
H8	C3	H12	108.580	H9	C4	H13	108.580
H9	C4	H14	108.580	H10	C5	H15	108.580
H10	C5	H16	108.580	H11	C3	H12	108.331
H13	C4	H14	108.331	H15	C5	H16	108.331

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

using model chemistry: B97D3/TZVP

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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Number	Element	Mulliken
1	C	0.065
2	C	0.006
3	C	-0.348
4	C	-0.348
5	C	-0.348
6	C	-0.221
7	H	0.117
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121

	x	y	z
x	9.234	0.000	0.000
y	0.000	9.235	-0.000
z	0.000	-0.000	12.976

<r²>	175.846
(<r²>)^1/2	13.261

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

using model chemistry: B97D3/TZVP

States and conformations

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