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	hartrees
Energy at 0K	-231.592924
Energy at 298.15K	-231.601561
Nuclear repulsion energy	220.993435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3586	3318	117.93
2	A₁	3377	3125	6.80
3	A₁	3211	2971	1.71
4	A₁	2300	2128	7.06
5	A₁	1647	1523	3.84
6	A₁	1535	1420	0.11
7	A₁	1323	1224	48.12
8	A₁	908	841	0.02
9	A₁	692	640	0.92
10	A₁	372	344	0.22
11	A₂	3379	3126	0.00
12	A₂	1628	1506	0.00
13	A₂	1022	946	0.00
14	A₂	200	185	0.00
15	E	3382	3129	2.87
15	E	3382	3129	2.87
16	E	3375	3123	0.65
16	E	3375	3123	0.65
17	E	3210	2970	2.68
17	E	3210	2970	2.68
18	E	1639	1516	3.36
18	E	1639	1516	3.36
19	E	1633	1511	0.34
19	E	1633	1511	0.34
20	E	1506	1393	0.01
20	E	1506	1393	0.01
21	E	1286	1190	11.31
21	E	1286	1190	11.31
22	E	1098	1016	0.04
22	E	1098	1016	0.04
23	E	970	897	1.26
23	E	970	897	1.26
24	E	676	626	19.30
24	E	676	626	19.30
25	E	537	497	0.73
25	E	537	497	0.73
26	E	345	319	0.41
26	E	345	319	0.41
27	E	239	221	0.00
27	E	239	221	0.00
28	E	172	159	0.26
28	E	172	159	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.212
C2	0.000	0.000	-0.304
C3	0.000	1.499	-0.829
C4	1.298	-0.749	-0.829
C5	-1.298	-0.749	-0.829
C6	0.000	0.000	2.429
H7	0.000	0.000	3.515
H8	0.000	1.507	-1.938
H9	1.305	-0.754	-1.938
H10	-1.305	-0.754	-1.938
H11	-0.900	2.034	-0.468
H12	0.900	2.034	-0.468
H13	2.212	-0.237	-0.468
H14	1.312	-1.797	-0.468
H15	-1.312	-1.797	-0.468
H16	-2.212	-0.237	-0.468

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5159	2.5323	2.5323	2.5323	1.2166	2.3025	3.4921	3.4921	3.4921	2.7882	2.7882	2.7882	2.7882	2.7882	2.7882
C2	1.5159		1.5881	1.5881	1.5881	2.7325	3.8184	2.2232	2.2232	2.2232	2.2309	2.2309	2.2309	2.2309	2.2309	2.2309
C3	2.5323	1.5881		2.5957	2.5957	3.5860	4.5951	1.1088	2.8296	2.8296	1.1082	1.1082	2.8350	3.5654	3.5654	2.8350
C4	2.5323	1.5881	2.5957		2.5957	3.5860	4.5951	2.8296	1.1088	2.8296	3.5654	2.8350	1.1082	1.1082	2.8350	3.5654
C5	2.5323	1.5881	2.5957	2.5957		3.5860	4.5951	2.8296	2.8296	1.1088	2.8350	3.5654	3.5654	2.8350	1.1082	1.1082
C6	1.2166	2.7325	3.5860	3.5860	3.5860		1.0860	4.6195	4.6195	4.6195	3.6528	3.6528	3.6528	3.6528	3.6528	3.6528
H7	2.3025	3.8184	4.5951	4.5951	4.5951	1.0860		5.6571	5.6571	5.6571	4.5623	4.5623	4.5623	4.5623	4.5623	4.5623
H8	3.4921	2.2232	1.1088	2.8296	2.8296	4.6195	5.6571		2.6108	2.6108	1.8023	1.8023	3.1776	3.8470	3.8470	3.1776
H9	3.4921	2.2232	2.8296	1.1088	2.8296	4.6195	5.6571	2.6108		2.6108	3.8470	3.1776	1.8023	1.8023	3.1776	3.8470
H10	3.4921	2.2232	2.8296	2.8296	1.1088	4.6195	5.6571	2.6108	2.6108		3.1776	3.8470	3.8470	3.1776	1.8023	1.8023
H11	2.7882	2.2309	1.1082	3.5654	2.8350	3.6528	4.5623	1.8023	3.8470	3.1776		1.8010	3.8535	4.4242	3.8535	2.6232
H12	2.7882	2.2309	1.1082	2.8350	3.5654	3.6528	4.5623	1.8023	3.1776	3.8470	1.8010		2.6232	3.8535	4.4242	3.8535
H13	2.7882	2.2309	2.8350	1.1082	3.5654	3.6528	4.5623	3.1776	1.8023	3.8470	3.8535	2.6232		1.8010	3.8535	4.4242
H14	2.7882	2.2309	3.5654	1.1082	2.8350	3.6528	4.5623	3.8470	1.8023	3.1776	4.4242	3.8535	1.8010		2.6232	3.8535
H15	2.7882	2.2309	3.5654	2.8350	1.1082	3.6528	4.5623	3.8470	3.1776	1.8023	3.8535	4.4242	3.8535	2.6232		1.8010
H16	2.7882	2.2309	2.8350	3.5654	1.1082	3.6528	4.5623	3.1776	3.8470	1.8023	2.6232	3.8535	4.4242	3.8535	1.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.320	C1	C2	C4	109.320
C1	C2	C5	109.320	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.770
C2	C3	H11	110.397	C2	C3	H12	110.397
C2	C4	H9	109.770	C2	C4	H13	110.397
C2	C4	H14	110.397	C2	C5	H10	109.770
C2	C5	H15	110.397	C2	C5	H16	110.397
C3	C2	C4	109.622	C3	C2	C5	109.622
C4	C2	C5	109.622	H8	C3	H11	108.769
H8	C3	H12	108.769	H9	C4	H13	108.769
H9	C4	H14	108.770	H10	C5	H15	108.770
H10	C5	H16	108.769	H11	C3	H12	108.695
H13	C4	H14	108.695	H15	C5	H16	108.695

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

using model chemistry: BLYP/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	-0.051
2	C	0.031
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.147
7	H	0.106
8	H	0.073
9	H	0.073
10	H	0.073
11	H	0.077
12	H	0.077
13	H	0.077
14	H	0.077
15	H	0.077
16	H	0.077

<r²>	180.831
(<r²>)^1/2	13.447

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

using model chemistry: BLYP/STO-3G

States and conformations

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