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	hartrees
Energy at 0K	-233.049959
Energy at 298.15K	-233.059632
HF Energy	-233.049959
Nuclear repulsion energy	226.348293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3512	3383	59.98
2	A₁	3149	3034	45.94
3	A₁	3070	2957	18.04
4	A₁	2252	2169	2.48
5	A₁	1575	1517	12.85
6	A₁	1470	1416	3.85
7	A₁	1303	1255	32.24
8	A₁	910	877	1.99
9	A₁	704	678	0.85
10	A₁	385	371	0.58
11	A₂	3154	3038	0.00
12	A₂	1534	1478	0.00
13	A₂	1005	968	0.00
14	A₂	239	231	0.00
15	E	3158	3042	26.44
15	E	3158	3042	26.42
16	E	3143	3028	4.48
16	E	3143	3028	4.48
17	E	3064	2952	16.23
17	E	3064	2952	16.24
18	E	1559	1502	9.86
18	E	1559	1502	9.86
19	E	1543	1486	1.22
19	E	1543	1486	1.22
20	E	1440	1387	14.76
20	E	1440	1387	14.76
21	E	1262	1216	8.58
21	E	1262	1216	8.57
22	E	1087	1047	0.00
22	E	1087	1047	0.00
23	E	965	929	1.49
23	E	965	929	1.49
24	E	758	731	47.23
24	E	758	731	47.23
25	E	582	560	11.24
25	E	582	560	11.24
26	E	362	348	1.01
26	E	362	348	1.01
27	E	287	276	0.00
27	E	287	276	0.00
28	E	189	182	1.11
28	E	189	182	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.169
C2	0.000	0.000	-0.300
C3	0.000	1.456	-0.806
C4	1.261	-0.728	-0.806
C5	-1.261	-0.728	-0.806
C6	0.000	0.000	2.377
H7	0.000	0.000	3.439
H8	0.000	1.462	-1.903
H9	1.266	-0.731	-1.903
H10	-1.266	-0.731	-1.903
H11	-0.891	1.984	-0.449
H12	0.891	1.984	-0.449
H13	2.163	-0.220	-0.449
H14	1.272	-1.763	-0.449
H15	-1.272	-1.763	-0.449
H16	-2.163	-0.220	-0.449

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4689	2.4544	2.4544	2.4544	1.2072	2.2695	3.4024	3.4024	3.4024	2.7103	2.7103	2.7103	2.7103	2.7103	2.7103
C2	1.4689		1.5419	1.5419	1.5419	2.6762	3.7384	2.1697	2.1697	2.1697	2.1794	2.1794	2.1794	2.1794	2.1794	2.1794
C3	2.4544	1.5419		2.5222	2.5222	3.5002	4.4880	1.0968	2.7547	2.7547	1.0951	1.0951	2.7601	3.4801	3.4801	2.7601
C4	2.4544	1.5419	2.5222		2.5222	3.5002	4.4880	2.7547	1.0968	2.7547	3.4801	2.7601	1.0951	1.0951	2.7601	3.4801
C5	2.4544	1.5419	2.5222	2.5222		3.5002	4.4880	2.7547	2.7547	1.0968	2.7601	3.4801	3.4801	2.7601	1.0951	1.0951
C6	1.2072	2.6762	3.5002	3.5002	3.5002		1.0622	4.5224	4.5224	4.5224	3.5651	3.5651	3.5651	3.5651	3.5651	3.5651
H7	2.2695	3.7384	4.4880	4.4880	4.4880	1.0622		5.5383	5.5383	5.5383	4.4543	4.4543	4.4543	4.4543	4.4543	4.4543
H8	3.4024	2.1697	1.0968	2.7547	2.7547	4.5224	5.5383		2.5315	2.5315	1.7835	1.7835	3.1022	3.7594	3.7594	3.1022
H9	3.4024	2.1697	2.7547	1.0968	2.7547	4.5224	5.5383	2.5315		2.5315	3.7594	3.1022	1.7835	1.7835	3.1022	3.7594
H10	3.4024	2.1697	2.7547	2.7547	1.0968	4.5224	5.5383	2.5315	2.5315		3.1022	3.7594	3.7594	3.1022	1.7835	1.7835
H11	2.7103	2.1794	1.0951	3.4801	2.7601	3.5651	4.4543	1.7835	3.7594	3.1022		1.7813	3.7660	4.3262	3.7660	2.5449
H12	2.7103	2.1794	1.0951	2.7601	3.4801	3.5651	4.4543	1.7835	3.1022	3.7594	1.7813		2.5449	3.7660	4.3262	3.7660
H13	2.7103	2.1794	2.7601	1.0951	3.4801	3.5651	4.4543	3.1022	1.7835	3.7594	3.7660	2.5449		1.7813	3.7660	4.3262
H14	2.7103	2.1794	3.4801	1.0951	2.7601	3.5651	4.4543	3.7594	1.7835	3.1022	4.3262	3.7660	1.7813		2.5449	3.7660
H15	2.7103	2.1794	3.4801	2.7601	1.0951	3.5651	4.4543	3.7594	3.1022	1.7835	3.7660	4.3262	3.7660	2.5449		1.7813
H16	2.7103	2.1794	2.7601	3.4801	1.0951	3.5651	4.4543	3.1022	3.7594	1.7835	2.5449	3.7660	4.3262	3.7660	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.188	C1	C2	C4	109.188
C1	C2	C5	109.188	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.468
C2	C3	H11	110.330	C2	C3	H12	110.330
C2	C4	H9	109.468	C2	C4	H13	110.330
C2	C4	H14	110.330	C2	C5	H10	109.468
C2	C5	H15	110.330	C2	C5	H16	110.330
C3	C2	C4	109.753	C3	C2	C5	109.753
C4	C2	C5	109.753	H8	C3	H11	108.918
H8	C3	H12	108.918	H9	C4	H13	108.918
H9	C4	H14	108.918	H10	C5	H15	108.918
H10	C5	H16	108.918	H11	C3	H12	108.844
H13	C4	H14	108.844	H15	C5	H16	108.844

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

using model chemistry: HSEh1PBE/3-21G

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	0.235
2	C	-0.411
3	C	-0.545
4	C	-0.545
5	C	-0.545
6	C	-0.408
7	H	0.271
8	H	0.208
9	H	0.208
10	H	0.208
11	H	0.221
12	H	0.221
13	H	0.221
14	H	0.221
15	H	0.221
16	H	0.221

<r²>	174.550
(<r²>)^1/2	13.212

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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