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	hartrees
Energy at 0K	-230.188803
Energy at 298.15K	-230.198487
Nuclear repulsion energy	225.811624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3953	3228	147.20
2	A₁	3757	3068	3.61
3	A₁	3571	2916	0.81
4	A₁	2690	2197	15.14
5	A₁	1841	1503	1.78
6	A₁	1746	1426	0.00
7	A₁	1528	1247	44.56
8	A₁	1057	863	0.11
9	A₁	792	647	1.92
10	A₁	421	344	0.10
11	A₂	3758	3068	0.00
12	A₂	1823	1488	0.00
13	A₂	1157	945	0.00
14	A₂	232	189	0.00
15	E	3760	3070	1.12
15	E	3760	3070	1.12
16	E	3755	3066	0.24
16	E	3755	3066	0.24
17	E	3571	2915	1.42
17	E	3571	2915	1.42
18	E	1834	1497	1.81
18	E	1834	1497	1.81
19	E	1826	1491	0.19
19	E	1826	1491	0.19
20	E	1724	1407	0.17
20	E	1724	1407	0.17
21	E	1500	1225	8.50
21	E	1500	1225	8.50
22	E	1249	1019	0.00
22	E	1249	1019	0.00
23	E	1127	920	1.18
23	E	1127	920	1.18
24	E	944	771	14.06
24	E	944	771	14.06
25	E	644	526	2.31
25	E	644	526	2.31
26	E	396	324	0.22
26	E	396	324	0.22
27	E	281	229	0.00
27	E	281	229	0.00
28	E	211	173	0.14
28	E	211	173	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
C2	0.000	0.000	-0.300
C3	0.000	1.467	-0.811
C4	1.271	-0.734	-0.811
C5	-1.271	-0.734	-0.811
C6	0.000	0.000	2.369
H7	0.000	0.000	3.432
H8	0.000	1.483	-1.897
H9	1.284	-0.741	-1.897
H10	-1.284	-0.741	-1.897
H11	-0.881	1.994	-0.458
H12	0.881	1.994	-0.458
H13	2.168	-0.234	-0.458
H14	1.287	-1.760	-0.458
H15	-1.287	-1.760	-0.458
H16	-2.168	-0.234	-0.458

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4989	2.4888	2.4888	2.4888	1.1700	2.2332	3.4327	3.4327	3.4327	2.7386	2.7386	2.7386	2.7386	2.7386	2.7386
C2	1.4989		1.5540	1.5540	1.5540	2.6689	3.7321	2.1793	2.1793	2.1793	2.1860	2.1860	2.1860	2.1860	2.1860	2.1860
C3	2.4888	1.5540		2.5418	2.5418	3.5024	4.4899	1.0859	2.7763	2.7763	1.0855	1.0855	2.7783	3.4926	3.4926	2.7783
C4	2.4888	1.5540	2.5418		2.5418	3.5024	4.4899	2.7763	1.0859	2.7763	3.4926	2.7783	1.0855	1.0855	2.7783	3.4926
C5	2.4888	1.5540	2.5418	2.5418		3.5024	4.4899	2.7763	2.7763	1.0859	2.7783	3.4926	3.4926	2.7783	1.0855	1.0855
C6	1.1700	2.6689	3.5024	3.5024	3.5024		1.0632	4.5163	4.5163	4.5163	3.5702	3.5702	3.5702	3.5702	3.5702	3.5702
H7	2.2332	3.7321	4.4899	4.4899	4.4899	1.0632		5.5316	5.5316	5.5316	4.4597	4.4597	4.4597	4.4597	4.4597	4.4597
H8	3.4327	2.1793	1.0859	2.7763	2.7763	4.5163	5.5316		2.5684	2.5684	1.7629	1.7629	3.1172	3.7740	3.7740	3.1172
H9	3.4327	2.1793	2.7763	1.0859	2.7763	4.5163	5.5316	2.5684		2.5684	3.7740	3.1172	1.7629	1.7629	3.1172	3.7740
H10	3.4327	2.1793	2.7763	2.7763	1.0859	4.5163	5.5316	2.5684	2.5684		3.1172	3.7740	3.7740	3.1172	1.7629	1.7629
H11	2.7386	2.1860	1.0855	3.4926	2.7783	3.5702	4.4597	1.7629	3.7740	3.1172		1.7621	3.7764	4.3354	3.7764	2.5733
H12	2.7386	2.1860	1.0855	2.7783	3.4926	3.5702	4.4597	1.7629	3.1172	3.7740	1.7621		2.5733	3.7764	4.3354	3.7764
H13	2.7386	2.1860	2.7783	1.0855	3.4926	3.5702	4.4597	3.1172	1.7629	3.7740	3.7764	2.5733		1.7621	3.7764	4.3354
H14	2.7386	2.1860	3.4926	1.0855	2.7783	3.5702	4.4597	3.7740	1.7629	3.1172	4.3354	3.7764	1.7621		2.5733	3.7764
H15	2.7386	2.1860	3.4926	2.7783	1.0855	3.5702	4.4597	3.7740	3.1172	1.7629	3.7764	4.3354	3.7764	2.5733		1.7621
H16	2.7386	2.1860	2.7783	3.4926	1.0855	3.5702	4.4597	3.1172	3.7740	1.7629	2.5733	3.7764	4.3354	3.7764	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.206	C1	C2	C4	109.206
C1	C2	C5	109.206	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.018
C2	C3	H11	110.572	C2	C3	H12	110.572
C2	C4	H9	110.018	C2	C4	H13	110.572
C2	C4	H14	110.572	C2	C5	H10	110.018
C2	C5	H15	110.572	C2	C5	H16	110.572
C3	C2	C4	109.735	C3	C2	C5	109.735
C4	C2	C5	109.735	H8	C3	H11	108.554
H8	C3	H12	108.554	H9	C4	H13	108.554
H9	C4	H14	108.554	H10	C5	H15	108.554
H10	C5	H16	108.554	H11	C3	H12	108.511
H13	C4	H14	108.511	H15	C5	H16	108.511

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

using model chemistry: HF/STO-3G

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	-0.049
2	C	0.056
3	C	-0.175
4	C	-0.175
5	C	-0.175
6	C	-0.143
7	H	0.099
8	H	0.060
9	H	0.060
10	H	0.060
11	H	0.064
12	H	0.064
13	H	0.064
14	H	0.064
15	H	0.064
16	H	0.064

<r²>	174.672
(<r²>)^1/2	13.216

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

using model chemistry: HF/STO-3G

States and conformations

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