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	hartrees
Energy at 0K	-233.195514
Energy at 298.15K	-233.204815
Nuclear repulsion energy	226.577261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3437	3368	69.42
2	A₁	3080	3018	43.90
3	A₁	2984	2923	20.72
4	A₁	2196	2151	4.40
5	A₁	1493	1462	16.05
6	A₁	1398	1369	6.64
7	A₁	1275	1249	27.76
8	A₁	905	887	4.71
9	A₁	713	699	0.43
10	A₁	375	367	0.33
11	A₂	3086	3024	0.00
12	A₂	1447	1417	0.00
13	A₂	952	933	0.00
14	A₂	219	215	0.00
15	E	3089	3027	25.37
15	E	3089	3027	25.38
16	E	3075	3013	5.48
16	E	3075	3013	5.48
17	E	2980	2920	18.14
17	E	2980	2920	18.15
18	E	1473	1443	11.99
18	E	1473	1443	11.99
19	E	1459	1430	1.76
19	E	1459	1430	1.76
20	E	1369	1341	21.03
20	E	1369	1341	21.03
21	E	1231	1206	6.70
21	E	1231	1206	6.69
22	E	1035	1014	0.01
22	E	1035	1014	0.01
23	E	941	922	1.91
23	E	941	922	1.91
24	E	641	628	58.22
24	E	641	628	58.22
25	E	555	544	7.56
25	E	555	544	7.56
26	E	349	342	0.74
26	E	349	342	0.74
27	E	273	267	0.00
27	E	273	267	0.00
28	E	174	170	0.55
28	E	174	170	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.167
C2	0.000	0.000	-0.293
C3	0.000	1.442	-0.807
C4	1.249	-0.721	-0.807
C5	-1.249	-0.721	-0.807
C6	0.000	0.000	2.386
H7	0.000	0.000	3.460
H8	0.000	1.439	-1.913
H9	1.246	-0.720	-1.913
H10	-1.246	-0.720	-1.913
H11	-0.895	1.985	-0.458
H12	0.895	1.985	-0.458
H13	2.167	-0.217	-0.458
H14	1.271	-1.768	-0.458
H15	-1.271	-1.768	-0.458
H16	-2.167	-0.217	-0.458

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4604	2.4452	2.4452	2.4452	1.2190	2.2930	3.3999	3.3999	3.3999	2.7169	2.7169	2.7169	2.7169	2.7169	2.7169
C2	1.4604		1.5313	1.5313	1.5313	2.6794	3.7535	2.1668	2.1668	2.1668	2.1838	2.1838	2.1838	2.1838	2.1838	2.1838
C3	2.4452	1.5313		2.4983	2.4983	3.5041	4.5047	1.1057	2.7295	2.7295	1.1039	1.1039	2.7516	3.4706	3.4706	2.7516
C4	2.4452	1.5313	2.4983		2.4983	3.5041	4.5047	2.7295	1.1057	2.7295	3.4706	2.7516	1.1039	1.1039	2.7516	3.4706
C5	2.4452	1.5313	2.4983	2.4983		3.5041	4.5047	2.7295	2.7295	1.1057	2.7516	3.4706	3.4706	2.7516	1.1039	1.1039
C6	1.2190	2.6794	3.5041	3.5041	3.5041		1.0741	4.5337	4.5337	4.5337	3.5817	3.5817	3.5817	3.5817	3.5817	3.5817
H7	2.2930	3.7535	4.5047	4.5047	4.5047	1.0741		5.5627	5.5627	5.5627	4.4823	4.4823	4.4823	4.4823	4.4823	4.4823
H8	3.3999	2.1668	1.1057	2.7295	2.7295	4.5337	5.5627		2.4928	2.4928	1.7939	1.7939	3.0914	3.7444	3.7444	3.0914
H9	3.3999	2.1668	2.7295	1.1057	2.7295	4.5337	5.5627	2.4928		2.4928	3.7444	3.0914	1.7939	1.7939	3.0914	3.7444
H10	3.3999	2.1668	2.7295	2.7295	1.1057	4.5337	5.5627	2.4928	2.4928		3.0914	3.7444	3.7444	3.0914	1.7939	1.7939
H11	2.7169	2.1838	1.1039	3.4706	2.7516	3.5817	4.4823	1.7939	3.7444	3.0914		1.7907	3.7717	4.3335	3.7717	2.5428
H12	2.7169	2.1838	1.1039	2.7516	3.4706	3.5817	4.4823	1.7939	3.0914	3.7444	1.7907		2.5428	3.7717	4.3335	3.7717
H13	2.7169	2.1838	2.7516	1.1039	3.4706	3.5817	4.4823	3.0914	1.7939	3.7444	3.7717	2.5428		1.7907	3.7717	4.3335
H14	2.7169	2.1838	3.4706	1.1039	2.7516	3.5817	4.4823	3.7444	1.7939	3.0914	4.3335	3.7717	1.7907		2.5428	3.7717
H15	2.7169	2.1838	3.4706	2.7516	1.1039	3.5817	4.4823	3.7444	3.0914	1.7939	3.7717	4.3335	3.7717	2.5428		1.7907
H16	2.7169	2.1838	2.7516	3.4706	1.1039	3.5817	4.4823	3.0914	3.7444	1.7939	2.5428	3.7717	4.3335	3.7717	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.618	C1	C2	C4	109.618
C1	C2	C5	109.618	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.455
C2	C3	H11	110.896	C2	C3	H12	110.896
C2	C4	H9	109.455	C2	C4	H13	110.896
C2	C4	H14	110.896	C2	C5	H10	109.455
C2	C5	H15	110.896	C2	C5	H16	110.896
C3	C2	C4	109.324	C3	C2	C5	109.324
C4	C2	C5	109.324	H8	C3	H11	108.560
H8	C3	H12	108.560	H9	C4	H13	108.560
H9	C4	H14	108.560	H10	C5	H15	108.560
H10	C5	H16	108.560	H11	C3	H12	108.409
H13	C4	H14	108.409	H15	C5	H16	108.409

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

using model chemistry: LSDA/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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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	0.254
2	C	-0.096
3	C	-0.469
4	C	-0.469
5	C	-0.469
6	C	-0.509
7	H	0.246
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.172
16	H	0.172

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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