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	hartrees
Energy at 0K	-234.616570
Energy at 298.15K	-234.625870
Nuclear repulsion energy	226.142886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3503	3380	63.88
2	A₁	3111	3003	59.30
3	A₁	3039	2933	23.90
4	A₁	2230	2152	2.80
5	A₁	1518	1464	5.28
6	A₁	1428	1378	0.40
7	A₁	1274	1229	21.55
8	A₁	894	862	0.81
9	A₁	695	671	0.53
10	A₁	379	365	0.09
11	A₂	3115	3006	0.00
12	A₂	1474	1423	0.00
13	A₂	964	930	0.00
14	A₂	210	203	0.00
15	E	3119	3010	35.65
15	E	3119	3010	35.64
16	E	3105	2996	4.76
16	E	3105	2996	4.76
17	E	3033	2926	21.05
17	E	3033	2926	21.05
18	E	1498	1446	4.93
18	E	1498	1446	4.92
19	E	1485	1433	0.29
19	E	1485	1433	0.29
20	E	1395	1346	3.04
20	E	1395	1346	3.04
21	E	1225	1182	6.03
21	E	1225	1182	6.03
22	E	1050	1013	0.26
22	E	1050	1013	0.26
23	E	931	899	0.35
23	E	931	899	0.35
24	E	626	604	43.93
24	E	626	604	43.93
25	E	553	534	2.82
25	E	553	534	2.82
26	E	352	340	0.37
26	E	352	340	0.37
27	E	269	260	0.00
27	E	269	260	0.00
28	E	178	171	0.27
28	E	178	171	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.171
C2	0.000	0.000	-0.297
C3	0.000	1.459	-0.805
C4	1.264	-0.730	-0.805
C5	-1.264	-0.730	-0.805
C6	0.000	0.000	2.373
H7	0.000	0.000	3.435
H8	0.000	1.475	-1.901
H9	1.278	-0.738	-1.901
H10	-1.278	-0.738	-1.901
H11	-0.885	1.996	-0.453
H12	0.885	1.996	-0.453
H13	2.171	-0.231	-0.453
H14	1.286	-1.765	-0.453
H15	-1.286	-1.765	-0.453
H16	-2.171	-0.231	-0.453

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4675	2.4567	2.4567	2.4567	1.2025	2.2643	3.4075	3.4075	3.4075	2.7212	2.7212	2.7212	2.7212	2.7212	2.7212
C2	1.4675		1.5454	1.5454	1.5454	2.6700	3.7318	2.1794	2.1794	2.1794	2.1892	2.1892	2.1892	2.1892	2.1892	2.1892
C3	2.4567	1.5454		2.5276	2.5276	3.4978	4.4847	1.0953	2.7675	2.7675	1.0936	1.0936	2.7744	3.4889	3.4889	2.7744
C4	2.4567	1.5454	2.5276		2.5276	3.4978	4.4847	2.7675	1.0953	2.7675	3.4889	2.7744	1.0936	1.0936	2.7744	3.4889
C5	2.4567	1.5454	2.5276	2.5276		3.4978	4.4847	2.7675	2.7675	1.0953	2.7744	3.4889	3.4889	2.7744	1.0936	1.0936
C6	1.2025	2.6700	3.4978	3.4978	3.4978		1.0618	4.5215	4.5215	4.5215	3.5717	3.5717	3.5717	3.5717	3.5717	3.5717
H7	2.2643	3.7318	4.4847	4.4847	4.4847	1.0618		5.5360	5.5360	5.5360	4.4594	4.4594	4.4594	4.4594	4.4594	4.4594
H8	3.4075	2.1794	1.0953	2.7675	2.7675	4.5215	5.5360		2.5555	2.5555	1.7749	1.7749	3.1182	3.7746	3.7746	3.1182
H9	3.4075	2.1794	2.7675	1.0953	2.7675	4.5215	5.5360	2.5555		2.5555	3.7746	3.1182	1.7749	1.7749	3.1182	3.7746
H10	3.4075	2.1794	2.7675	2.7675	1.0953	4.5215	5.5360	2.5555	2.5555		3.1182	3.7746	3.7746	3.1182	1.7749	1.7749
H11	2.7212	2.1892	1.0936	3.4889	2.7744	3.5717	4.4594	1.7749	3.7746	3.1182		1.7705	3.7821	4.3426	3.7821	2.5721
H12	2.7212	2.1892	1.0936	2.7744	3.4889	3.5717	4.4594	1.7749	3.1182	3.7746	1.7705		2.5721	3.7821	4.3426	3.7821
H13	2.7212	2.1892	2.7744	1.0936	3.4889	3.5717	4.4594	3.1182	1.7749	3.7746	3.7821	2.5721		1.7705	3.7821	4.3426
H14	2.7212	2.1892	3.4889	1.0936	2.7744	3.5717	4.4594	3.7746	1.7749	3.1182	4.3426	3.7821	1.7705		2.5721	3.7821
H15	2.7212	2.1892	3.4889	2.7744	1.0936	3.5717	4.4594	3.7746	3.1182	1.7749	3.7821	4.3426	3.7821	2.5721		1.7705
H16	2.7212	2.1892	2.7744	3.4889	1.0936	3.5717	4.4594	3.1182	3.7746	1.7749	2.5721	3.7821	4.3426	3.7821	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.220	C1	C2	C4	109.220
C1	C2	C5	109.220	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.065
C2	C3	H11	110.941	C2	C3	H12	110.941
C2	C4	H9	110.065	C2	C4	H13	110.941
C2	C4	H14	110.941	C2	C5	H10	110.065
C2	C5	H15	110.941	C2	C5	H16	110.941
C3	C2	C4	109.721	C3	C2	C5	109.721
C4	C2	C5	109.721	H8	C3	H11	108.358
H8	C3	H12	108.358	H9	C4	H13	108.358
H9	C4	H14	108.358	H10	C5	H15	108.358
H10	C5	H16	108.358	H11	C3	H12	108.090
H13	C4	H14	108.090	H15	C5	H16	108.090

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

using model chemistry: B3LYP/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.364
2	C	0.085
3	C	-0.392
4	C	-0.392
5	C	-0.392
6	C	-0.526
7	H	0.193
8	H	0.110
9	H	0.110
10	H	0.110
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122

<r²>	174.938
(<r²>)^1/2	13.226

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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