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	hartrees
Energy at 0K	-233.048141
Energy at 298.15K	-233.058118
Nuclear repulsion energy	227.423069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3612	3282	70.92
2	A₁	3228	2933	91.57
3	A₁	3166	2877	33.27
4	A₁	2366	2149	7.81
5	A₁	1636	1486	7.47
6	A₁	1556	1414	1.03
7	A₁	1377	1251	25.46
8	A₁	950	863	0.01
9	A₁	728	661	1.55
10	A₁	409	372	0.10
11	A₂	3228	2933	0.00
12	A₂	1596	1450	0.00
13	A₂	1046	951	0.00
14	A₂	236	214	0.00
15	E	3234	2939	53.44
15	E	3234	2939	53.44
16	E	3218	2924	5.17
16	E	3218	2924	5.17
17	E	3156	2868	27.11
17	E	3156	2868	27.11
18	E	1619	1471	6.91
18	E	1619	1471	6.91
19	E	1605	1459	0.06
19	E	1605	1459	0.06
20	E	1524	1385	5.21
20	E	1524	1385	5.21
21	E	1338	1216	5.55
21	E	1338	1216	5.55
22	E	1141	1037	0.41
22	E	1141	1037	0.41
23	E	1006	914	0.20
23	E	1006	914	0.20
24	E	808	734	45.33
24	E	808	734	45.33
25	E	608	552	14.03
25	E	608	552	14.03
26	E	382	347	0.78
26	E	382	347	0.78
27	E	300	272	0.00
27	E	300	272	0.00
28	E	202	183	1.25
28	E	202	183	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.177
C2	0.000	0.000	-0.302
C3	0.000	1.452	-0.803
C4	1.258	-0.726	-0.803
C5	-1.258	-0.726	-0.803
C6	0.000	0.000	2.360
H7	0.000	0.000	3.414
H8	0.000	1.470	-1.887
H9	1.273	-0.735	-1.887
H10	-1.273	-0.735	-1.887
H11	-0.877	1.983	-0.453
H12	0.877	1.983	-0.453
H13	2.155	-0.232	-0.453
H14	1.279	-1.751	-0.453
H15	-1.279	-1.751	-0.453
H16	-2.155	-0.232	-0.453

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4784	2.4551	2.4551	2.4551	1.1827	2.2369	3.3982	3.3982	3.3982	2.7120	2.7120	2.7120	2.7120	2.7120	2.7120
C2	1.4784		1.5364	1.5364	1.5364	2.6611	3.7153	2.1622	2.1622	2.1622	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732
C3	2.4551	1.5364		2.5156	2.5156	3.4797	4.4594	1.0844	2.7537	2.7537	1.0828	1.0828	2.7580	3.4666	3.4666	2.7580
C4	2.4551	1.5364	2.5156		2.5156	3.4797	4.4594	2.7537	1.0844	2.7537	3.4666	2.7580	1.0828	1.0828	2.7580	3.4666
C5	2.4551	1.5364	2.5156	2.5156		3.4797	4.4594	2.7537	2.7537	1.0844	2.7580	3.4666	3.4666	2.7580	1.0828	1.0828
C6	1.1827	2.6611	3.4797	3.4797	3.4797		1.0542	4.4937	4.4937	4.4937	3.5507	3.5507	3.5507	3.5507	3.5507	3.5507
H7	2.2369	3.7153	4.4594	4.4594	4.4594	1.0542		5.5007	5.5007	5.5007	4.4326	4.4326	4.4326	4.4326	4.4326	4.4326
H8	3.3982	2.1622	1.0844	2.7537	2.7537	4.4937	5.5007		2.5468	2.5468	1.7573	1.7573	3.0987	3.7507	3.7507	3.0987
H9	3.3982	2.1622	2.7537	1.0844	2.7537	4.4937	5.5007	2.5468		2.5468	3.7507	3.0987	1.7573	1.7573	3.0987	3.7507
H10	3.3982	2.1622	2.7537	2.7537	1.0844	4.4937	5.5007	2.5468	2.5468		3.0987	3.7507	3.7507	3.0987	1.7573	1.7573
H11	2.7120	2.1732	1.0828	3.4666	2.7580	3.5507	4.4326	1.7573	3.7507	3.0987		1.7534	3.7550	4.3110	3.7550	2.5576
H12	2.7120	2.1732	1.0828	2.7580	3.4666	3.5507	4.4326	1.7573	3.0987	3.7507	1.7534		2.5576	3.7550	4.3110	3.7550
H13	2.7120	2.1732	2.7580	1.0828	3.4666	3.5507	4.4326	3.0987	1.7573	3.7507	3.7550	2.5576		1.7534	3.7550	4.3110
H14	2.7120	2.1732	3.4666	1.0828	2.7580	3.5507	4.4326	3.7507	1.7573	3.0987	4.3110	3.7550	1.7534		2.5576	3.7550
H15	2.7120	2.1732	3.4666	2.7580	1.0828	3.5507	4.4326	3.7507	3.0987	1.7573	3.7550	4.3110	3.7550	2.5576		1.7534
H16	2.7120	2.1732	2.7580	3.4666	1.0828	3.5507	4.4326	3.0987	3.7507	1.7573	2.5576	3.7550	4.3110	3.7550	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.031	C1	C2	C4	109.031
C1	C2	C5	109.031	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.983
C2	C3	H11	110.956	C2	C3	H12	110.956
C2	C4	H9	109.983	C2	C4	H13	110.956
C2	C4	H14	110.956	C2	C5	H10	109.983
C2	C5	H15	110.956	C2	C5	H16	110.956
C3	C2	C4	109.908	C3	C2	C5	109.908
C4	C2	C5	109.908	H8	C3	H11	108.366
H8	C3	H12	108.366	H9	C4	H13	108.366
H9	C4	H14	108.366	H10	C5	H15	108.366
H10	C5	H16	108.366	H11	C3	H12	108.127
H13	C4	H14	108.127	H15	C5	H16	108.127

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.070
2	C	-0.740
3	C	-0.326
4	C	-0.326
5	C	-0.326
6	C	0.416
7	H	0.222
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.128
14	H	0.128
15	H	0.128
16	H	0.128

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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