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	hartrees
Energy at 0K	-234.320855
Energy at 298.15K	-234.330000
Nuclear repulsion energy	225.404327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3412	3381	62.81
2	A₁	3047	3020	58.22
3	A₁	2972	2945	26.81
4	A₁	2149	2129	7.74
5	A₁	1469	1456	9.20
6	A₁	1372	1360	1.72
7	A₁	1233	1221	21.71
8	A₁	876	868	2.06
9	A₁	686	680	0.39
10	A₁	367	363	0.08
11	A₂	3052	3025	0.00
12	A₂	1423	1411	0.00
13	A₂	930	921	0.00
14	A₂	211	209	0.00
15	E	3056	3028	35.48
15	E	3056	3028	35.48
16	E	3042	3014	5.27
16	E	3042	3014	5.27
17	E	2966	2939	22.43
17	E	2966	2939	22.41
18	E	1449	1435	8.38
18	E	1449	1435	8.38
19	E	1436	1423	0.30
19	E	1436	1423	0.30
20	E	1340	1327	8.84
20	E	1340	1327	8.84
21	E	1184	1173	6.59
21	E	1184	1173	6.59
22	E	1011	1002	0.10
22	E	1011	1002	0.10
23	E	907	898	0.49
23	E	907	898	0.49
24	E	621	615	46.16
24	E	621	615	46.16
25	E	533	528	3.10
25	E	533	528	3.10
26	E	342	339	0.42
26	E	342	339	0.42
27	E	264	262	0.00
27	E	264	262	0.00
28	E	169	167	0.49
28	E	169	167	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.171
C2	0.000	0.000	-0.299
C3	0.000	1.461	-0.808
C4	1.266	-0.731	-0.808
C5	-1.266	-0.731	-0.808
C6	0.000	0.000	2.385
H7	0.000	0.000	3.455
H8	0.000	1.475	-1.910
H9	1.278	-0.738	-1.910
H10	-1.278	-0.738	-1.910
H11	-0.891	2.000	-0.453
H12	0.891	2.000	-0.453
H13	2.177	-0.228	-0.453
H14	1.287	-1.772	-0.453
H15	-1.287	-1.772	-0.453
H16	-2.177	-0.228	-0.453

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4699	2.4602	2.4602	2.4602	1.2140	2.2843	3.4159	3.4159	3.4159	2.7259	2.7259	2.7259	2.7259	2.7259	2.7259
C2	1.4699		1.5476	1.5476	1.5476	2.6839	3.7542	2.1844	2.1844	2.1844	2.1948	2.1948	2.1948	2.1948	2.1948	2.1948
C3	2.4602	1.5476		2.5312	2.5312	3.5116	4.5069	1.1019	2.7716	2.7716	1.1000	1.1000	2.7790	3.4976	3.4976	2.7790
C4	2.4602	1.5476	2.5312		2.5312	3.5116	4.5069	2.7716	1.1019	2.7716	3.4976	2.7790	1.1000	1.1000	2.7790	3.4976
C5	2.4602	1.5476	2.5312	2.5312		3.5116	4.5069	2.7716	2.7716	1.1019	2.7790	3.4976	3.4976	2.7790	1.1000	1.1000
C6	1.2140	2.6839	3.5116	3.5116	3.5116		1.0703	4.5412	4.5412	4.5412	3.5843	3.5843	3.5843	3.5843	3.5843	3.5843
H7	2.2843	3.7542	4.5069	4.5069	4.5069	1.0703		5.5643	5.5643	5.5643	4.4796	4.4796	4.4796	4.4796	4.4796	4.4796
H8	3.4159	2.1844	1.1019	2.7716	2.7716	4.5412	5.5643		2.5552	2.5552	1.7866	1.7866	3.1252	3.7842	3.7842	3.1252
H9	3.4159	2.1844	2.7716	1.1019	2.7716	4.5412	5.5643	2.5552		2.5552	3.7842	3.1252	1.7866	1.7866	3.1252	3.7842
H10	3.4159	2.1844	2.7716	2.7716	1.1019	4.5412	5.5643	2.5552	2.5552		3.1252	3.7842	3.7842	3.1252	1.7866	1.7866
H11	2.7259	2.1948	1.1000	3.4976	2.7790	3.5843	4.4796	1.7866	3.7842	3.1252		1.7819	3.7922	4.3550	3.7922	2.5731
H12	2.7259	2.1948	1.1000	2.7790	3.4976	3.5843	4.4796	1.7866	3.1252	3.7842	1.7819		2.5731	3.7922	4.3550	3.7922
H13	2.7259	2.1948	2.7790	1.1000	3.4976	3.5843	4.4796	3.1252	1.7866	3.7842	3.7922	2.5731		1.7819	3.7922	4.3550
H14	2.7259	2.1948	3.4976	1.1000	2.7790	3.5843	4.4796	3.7842	1.7866	3.1252	4.3550	3.7922	1.7819		2.5731	3.7922
H15	2.7259	2.1948	3.4976	2.7790	1.1000	3.5843	4.4796	3.7842	3.1252	1.7866	3.7922	4.3550	3.7922	2.5731		1.7819
H16	2.7259	2.1948	2.7790	3.4976	1.1000	3.5843	4.4796	3.1252	3.7842	1.7866	2.5731	3.7922	4.3550	3.7922	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.210	C1	C2	C4	109.210
C1	C2	C5	109.210	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.931
C2	C3	H11	110.859	C2	C3	H12	110.859
C2	C4	H9	109.931	C2	C4	H13	110.859
C2	C4	H14	110.859	C2	C5	H10	109.931
C2	C5	H15	110.859	C2	C5	H16	110.859
C3	C2	C4	109.731	C3	C2	C5	109.731
C4	C2	C5	109.731	H8	C3	H11	108.467
H8	C3	H12	108.467	H9	C4	H13	108.467
H9	C4	H14	108.467	H10	C5	H15	108.467
H10	C5	H16	108.467	H11	C3	H12	108.181
H13	C4	H14	108.181	H15	C5	H16	108.181

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

using model chemistry: PBEPBE/6-311G**

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	0.195
2	C	-0.412
3	C	-0.264
4	C	-0.264
5	C	-0.264
6	C	-0.217
7	H	0.098
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.129
12	H	0.129
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.129

<r²>	176.351
(<r²>)^1/2	13.280

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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