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	hartrees
Energy at 0K	-234.337660
Energy at 298.15K	-234.347078
HF Energy	-234.337660
Nuclear repulsion energy	226.480454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3501	3343	72.41
2	A₁	3147	3005	57.67
3	A₁	3063	2925	27.85
4	A₁	2229	2129	11.85
5	A₁	1521	1452	11.57
6	A₁	1429	1364	2.52
7	A₁	1284	1226	23.10
8	A₁	911	870	1.74
9	A₁	709	676	0.60
10	A₁	382	364	0.07
11	A₂	3153	3011	0.00
12	A₂	1475	1409	0.00
13	A₂	965	921	0.00
14	A₂	222	212	0.00
15	E	3156	3014	32.65
15	E	3156	3014	32.62
16	E	3143	3000	4.91
16	E	3143	3000	4.91
17	E	3057	2919	26.50
17	E	3057	2919	26.50
18	E	1502	1434	9.56
18	E	1502	1434	9.56
19	E	1486	1419	0.35
19	E	1486	1419	0.35
20	E	1396	1333	10.93
20	E	1396	1333	10.92
21	E	1240	1184	5.54
21	E	1240	1184	5.54
22	E	1052	1004	0.14
22	E	1052	1004	0.14
23	E	947	904	0.56
23	E	947	904	0.56
24	E	651	621	60.31
24	E	651	621	60.32
25	E	560	535	7.04
25	E	560	535	7.04
26	E	357	340	0.52
26	E	357	340	0.52
27	E	282	269	0.01
27	E	282	269	0.01
28	E	180	172	0.80
28	E	180	172	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.169
C2	0.000	0.000	-0.300
C3	0.000	1.452	-0.806
C4	1.258	-0.726	-0.806
C5	-1.258	-0.726	-0.806
C6	0.000	0.000	2.379
H7	0.000	0.000	3.445
H8	0.000	1.464	-1.901
H9	1.267	-0.732	-1.901
H10	-1.267	-0.732	-1.901
H11	-0.886	1.989	-0.454
H12	0.886	1.989	-0.454
H13	2.165	-0.227	-0.454
H14	1.279	-1.762	-0.454
H15	-1.279	-1.762	-0.454
H16	-2.165	-0.227	-0.454

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4684	2.4507	2.4507	2.4507	1.2103	2.2769	3.4008	3.4008	3.4008	2.7156	2.7156	2.7156	2.7156	2.7156	2.7156
C2	1.4684		1.5377	1.5377	1.5377	2.6787	3.7453	2.1694	2.1694	2.1694	2.1828	2.1828	2.1828	2.1828	2.1828	2.1828
C3	2.4507	1.5377		2.5152	2.5152	3.4999	4.4923	1.0957	2.7525	2.7525	1.0940	1.0940	2.7626	3.4771	3.4771	2.7626
C4	2.4507	1.5377	2.5152		2.5152	3.4999	4.4923	2.7525	1.0957	2.7525	3.4771	2.7626	1.0940	1.0940	2.7626	3.4771
C5	2.4507	1.5377	2.5152	2.5152		3.4999	4.4923	2.7525	2.7525	1.0957	2.7626	3.4771	3.4771	2.7626	1.0940	1.0940
C6	1.2103	2.6787	3.4999	3.4999	3.4999		1.0666	4.5234	4.5234	4.5234	3.5731	3.5731	3.5731	3.5731	3.5731	3.5731
H7	2.2769	3.7453	4.4923	4.4923	4.4923	1.0666		5.5434	5.5434	5.5434	4.4664	4.4664	4.4664	4.4664	4.4664	4.4664
H8	3.4008	2.1694	1.0957	2.7525	2.7525	4.5234	5.5434		2.5349	2.5349	1.7762	1.7762	3.1049	3.7594	3.7594	3.1049
H9	3.4008	2.1694	2.7525	1.0957	2.7525	4.5234	5.5434	2.5349		2.5349	3.7594	3.1049	1.7762	1.7762	3.1049	3.7594
H10	3.4008	2.1694	2.7525	2.7525	1.0957	4.5234	5.5434	2.5349	2.5349		3.1049	3.7594	3.7594	3.1049	1.7762	1.7762
H11	2.7156	2.1828	1.0940	3.4771	2.7626	3.5731	4.4664	1.7762	3.7594	3.1049		1.7724	3.7712	4.3309	3.7712	2.5585
H12	2.7156	2.1828	1.0940	2.7626	3.4771	3.5731	4.4664	1.7762	3.1049	3.7594	1.7724		2.5585	3.7712	4.3309	3.7712
H13	2.7156	2.1828	2.7626	1.0940	3.4771	3.5731	4.4664	3.1049	1.7762	3.7594	3.7712	2.5585		1.7724	3.7712	4.3309
H14	2.7156	2.1828	3.4771	1.0940	2.7626	3.5731	4.4664	3.7594	1.7762	3.1049	4.3309	3.7712	1.7724		2.5585	3.7712
H15	2.7156	2.1828	3.4771	2.7626	1.0940	3.5731	4.4664	3.7594	3.1049	1.7762	3.7712	4.3309	3.7712	2.5585		1.7724
H16	2.7156	2.1828	2.7626	3.4771	1.0940	3.5731	4.4664	3.1049	3.7594	1.7762	2.5585	3.7712	4.3309	3.7712	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.203	C1	C2	C4	109.203
C1	C2	C5	109.203	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.795
C2	C3	H11	110.953	C2	C3	H12	110.953
C2	C4	H9	109.795	C2	C4	H13	110.953
C2	C4	H14	110.953	C2	C5	H10	109.795
C2	C5	H15	110.953	C2	C5	H16	110.953
C3	C2	C4	109.738	C3	C2	C5	109.738
C4	C2	C5	109.738	H8	C3	H11	108.425
H8	C3	H12	108.425	H9	C4	H13	108.425
H9	C4	H14	108.425	H10	C5	H15	108.425
H10	C5	H16	108.425	H11	C3	H12	108.210
H13	C4	H14	108.210	H15	C5	H16	108.210

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

using model chemistry: HSEh1PBE/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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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	-0.039
2	C	0.426
3	C	-0.570
4	C	-0.570
5	C	-0.570
6	C	-0.450
7	H	0.230
8	H	0.165
9	H	0.165
10	H	0.165
11	H	0.175
12	H	0.175
13	H	0.175
14	H	0.175
15	H	0.175
16	H	0.175

<r²>	175.045
(<r²>)^1/2	13.230

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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