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	hartrees
Energy at 0K	-234.579680
Energy at 298.15K	-234.589091
Nuclear repulsion energy	226.988054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3492	3333	52.17
2	A₁	3137	2994	70.70
3	A₁	3061	2922	28.67
4	A₁	2233	2131	6.29
5	A₁	1540	1470	11.11
6	A₁	1442	1377	2.77
7	A₁	1290	1232	23.20
8	A₁	912	871	1.76
9	A₁	710	677	0.61
10	A₁	380	362	0.10
11	A₂	3141	2998	0.00
12	A₂	1493	1425	0.00
13	A₂	972	928	0.00
14	A₂	224	214	0.00
15	E	3146	3002	42.31
15	E	3146	3002	42.30
16	E	3131	2988	5.71
16	E	3131	2988	5.71
17	E	3055	2915	25.18
17	E	3055	2915	25.18
18	E	1519	1450	9.40
18	E	1519	1450	9.40
19	E	1505	1436	0.31
19	E	1505	1436	0.31
20	E	1410	1345	10.22
20	E	1410	1345	10.22
21	E	1246	1189	5.67
21	E	1246	1189	5.67
22	E	1060	1012	0.05
22	E	1060	1012	0.05
23	E	950	907	0.67
23	E	950	907	0.67
24	E	641	612	48.60
24	E	641	612	48.60
25	E	559	534	5.16
25	E	559	534	5.16
26	E	356	340	0.52
26	E	356	340	0.52
27	E	282	269	0.00
27	E	282	269	0.00
28	E	177	169	0.60
28	E	177	169	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.167
C2	0.000	0.000	-0.299
C3	0.000	1.450	-0.803
C4	1.256	-0.725	-0.803
C5	-1.256	-0.725	-0.803
C6	0.000	0.000	2.369
H7	0.000	0.000	3.433
H8	0.000	1.467	-1.896
H9	1.271	-0.734	-1.896
H10	-1.271	-0.734	-1.896
H11	-0.883	1.987	-0.452
H12	0.883	1.987	-0.452
H13	2.162	-0.229	-0.452
H14	1.279	-1.758	-0.452
H15	-1.279	-1.758	-0.452
H16	-2.162	-0.229	-0.452

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4658	2.4465	2.4465	2.4465	1.2019	2.2655	3.3968	3.3968	3.3968	2.7114	2.7114	2.7114	2.7114	2.7114	2.7114
C2	1.4658		1.5354	1.5354	1.5354	2.6677	3.7313	2.1693	2.1693	2.1693	2.1799	2.1799	2.1799	2.1799	2.1799	2.1799
C3	2.4465	1.5354		2.5117	2.5117	3.4880	4.4772	1.0932	2.7530	2.7530	1.0914	1.0914	2.7600	3.4718	3.4718	2.7600
C4	2.4465	1.5354	2.5117		2.5117	3.4880	4.4772	2.7530	1.0932	2.7530	3.4718	2.7600	1.0914	1.0914	2.7600	3.4718
C5	2.4465	1.5354	2.5117	2.5117		3.4880	4.4772	2.7530	2.7530	1.0932	2.7600	3.4718	3.4718	2.7600	1.0914	1.0914
C6	1.2019	2.6677	3.4880	3.4880	3.4880		1.0636	4.5107	4.5107	4.5107	3.5623	3.5623	3.5623	3.5623	3.5623	3.5623
H7	2.2655	3.7313	4.4772	4.4772	4.4772	1.0636		5.5273	5.5273	5.5273	4.4524	4.4524	4.4524	4.4524	4.4524	4.4524
H8	3.3968	2.1693	1.0932	2.7530	2.7530	4.5107	5.5273		2.5416	2.5416	1.7704	1.7704	3.1044	3.7585	3.7585	3.1044
H9	3.3968	2.1693	2.7530	1.0932	2.7530	4.5107	5.5273	2.5416		2.5416	3.7585	3.1044	1.7704	1.7704	3.1044	3.7585
H10	3.3968	2.1693	2.7530	2.7530	1.0932	4.5107	5.5273	2.5416	2.5416		3.1044	3.7585	3.7585	3.1044	1.7704	1.7704
H11	2.7114	2.1799	1.0914	3.4718	2.7600	3.5623	4.4524	1.7704	3.7585	3.1044		1.7662	3.7663	4.3248	3.7663	2.5586
H12	2.7114	2.1799	1.0914	2.7600	3.4718	3.5623	4.4524	1.7704	3.1044	3.7585	1.7662		2.5586	3.7663	4.3248	3.7663
H13	2.7114	2.1799	2.7600	1.0914	3.4718	3.5623	4.4524	3.1044	1.7704	3.7585	3.7663	2.5586		1.7662	3.7663	4.3248
H14	2.7114	2.1799	3.4718	1.0914	2.7600	3.5623	4.4524	3.7585	1.7704	3.1044	4.3248	3.7663	1.7662		2.5586	3.7663
H15	2.7114	2.1799	3.4718	2.7600	1.0914	3.5623	4.4524	3.7585	3.1044	1.7704	3.7663	4.3248	3.7663	2.5586		1.7662
H16	2.7114	2.1799	2.7600	3.4718	1.0914	3.5623	4.4524	3.1044	3.7585	1.7704	2.5586	3.7663	4.3248	3.7663	1.7662

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	110.095
C2	C3	H11	111.043	C2	C3	H12	111.043
C2	C4	H9	110.095	C2	C4	H13	111.043
C2	C4	H14	111.043	C2	C5	H10	110.095
C2	C5	H15	111.043	C2	C5	H16	111.043
C3	C2	C4	109.753	C3	C2	C5	109.753
C4	C2	C5	109.753	H8	C3	H11	108.267
H8	C3	H12	108.267	H9	C4	H13	108.267
H9	C4	H14	108.267	H10	C5	H15	108.267
H10	C5	H16	108.267	H11	C3	H12	108.025
H13	C4	H14	108.025	H15	C5	H16	108.025

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

using model chemistry: mPW1PW91/6-311G*

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	0.196
2	C	-0.340
3	C	-0.606
4	C	-0.606
5	C	-0.606
6	C	-0.337
7	H	0.238
8	H	0.222
9	H	0.222
10	H	0.222
11	H	0.233
12	H	0.233
13	H	0.233
14	H	0.233
15	H	0.233
16	H	0.233

<r²>	174.094
(<r²>)^1/2	13.194

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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