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	hartrees
Energy at 0K	-233.251134
Energy at 298.15K	-233.260217
Nuclear repulsion energy	227.331924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3356	72.17
2	A₁	3073	3016	35.93
3	A₁	2987	2932	19.53
4	A₁	2200	2159	5.04
5	A₁	1477	1450	11.07
6	A₁	1377	1352	5.00
7	A₁	1263	1240	22.65
8	A₁	902	885	4.86
9	A₁	713	700	0.33
10	A₁	363	357	0.17
11	A₂	3082	3025	0.00
12	A₂	1425	1399	0.00
13	A₂	930	913	0.00
14	A₂	216	212	0.00
15	E	3084	3026	21.07
15	E	3084	3026	21.07
16	E	3070	3012	4.50
16	E	3070	3012	4.50
17	E	2984	2928	14.68
17	E	2984	2928	14.68
18	E	1455	1428	8.99
18	E	1455	1428	9.00
19	E	1439	1412	1.08
19	E	1439	1412	1.08
20	E	1347	1321	15.67
20	E	1347	1321	15.67
21	E	1220	1198	3.61
21	E	1220	1197	3.61
22	E	1019	1000	0.05
22	E	1019	1000	0.05
23	E	930	912	1.98
23	E	930	912	1.98
24	E	563	552	51.98
24	E	563	552	51.98
25	E	539	529	0.79
25	E	539	529	0.79
26	E	342	335	0.35
26	E	342	335	0.35
27	E	274	269	0.01
27	E	274	269	0.01
28	E	169	166	0.18
28	E	169	166	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.158
C2	0.000	0.000	-0.296
C3	0.000	1.438	-0.802
C4	1.245	-0.719	-0.802
C5	-1.245	-0.719	-0.802
C6	0.000	0.000	2.373
H7	0.000	0.000	3.449
H8	0.000	1.443	-1.907
H9	1.250	-0.722	-1.907
H10	-1.250	-0.722	-1.907
H11	-0.894	1.982	-0.451
H12	0.894	1.982	-0.451
H13	2.163	-0.217	-0.451
H14	1.269	-1.765	-0.451
H15	-1.269	-1.765	-0.451
H16	-2.163	-0.217	-0.451

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4544	2.4313	2.4313	2.4313	1.2144	2.2902	3.3883	3.3883	3.3883	2.7046	2.7046	2.7046	2.7046	2.7046	2.7046
C2	1.4544		1.5245	1.5245	1.5245	2.6688	3.7446	2.1630	2.1630	2.1630	2.1792	2.1792	2.1792	2.1792	2.1792	2.1792
C3	2.4313	1.5245		2.4909	2.4909	3.4853	4.4872	1.1052	2.7291	2.7291	1.1032	1.1032	2.7459	3.4630	3.4630	2.7459
C4	2.4313	1.5245	2.4909		2.4909	3.4853	4.4872	2.7291	1.1052	2.7291	3.4630	2.7459	1.1032	1.1032	2.7459	3.4630
C5	2.4313	1.5245	2.4909	2.4909		3.4853	4.4872	2.7291	2.7291	1.1052	2.7459	3.4630	3.4630	2.7459	1.1032	1.1032
C6	1.2144	2.6688	3.4853	3.4853	3.4853		1.0758	4.5167	4.5167	4.5167	3.5635	3.5635	3.5635	3.5635	3.5635	3.5635
H7	2.2902	3.7446	4.4872	4.4872	4.4872	1.0758		5.5468	5.5468	5.5468	4.4644	4.4644	4.4644	4.4644	4.4644	4.4644
H8	3.3883	2.1630	1.1052	2.7291	2.7291	4.5167	5.5468		2.4996	2.4996	1.7915	1.7915	3.0910	3.7446	3.7446	3.0910
H9	3.3883	2.1630	2.7291	1.1052	2.7291	4.5167	5.5468	2.4996		2.4996	3.7446	3.0910	1.7915	1.7915	3.0910	3.7446
H10	3.3883	2.1630	2.7291	2.7291	1.1052	4.5167	5.5468	2.4996	2.4996		3.0910	3.7446	3.7446	3.0910	1.7915	1.7915
H11	2.7046	2.1792	1.1032	3.4630	2.7459	3.5635	4.4644	1.7915	3.7446	3.0910		1.7873	3.7650	4.3257	3.7650	2.5384
H12	2.7046	2.1792	1.1032	2.7459	3.4630	3.5635	4.4644	1.7915	3.0910	3.7446	1.7873		2.5384	3.7650	4.3257	3.7650
H13	2.7046	2.1792	2.7459	1.1032	3.4630	3.5635	4.4644	3.0910	1.7915	3.7446	3.7650	2.5384		1.7873	3.7650	4.3257
H14	2.7046	2.1792	3.4630	1.1032	2.7459	3.5635	4.4644	3.7446	1.7915	3.0910	4.3257	3.7650	1.7873		2.5384	3.7650
H15	2.7046	2.1792	3.4630	2.7459	1.1032	3.5635	4.4644	3.7446	3.0910	1.7915	3.7650	4.3257	3.7650	2.5384		1.7873
H16	2.7046	2.1792	2.7459	3.4630	1.1032	3.5635	4.4644	3.0910	3.7446	1.7915	2.5384	3.7650	4.3257	3.7650	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.383	C1	C2	C4	109.383
C1	C2	C5	109.383	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.641
C2	C3	H11	111.038	C2	C3	H12	111.038
C2	C4	H9	109.641	C2	C4	H13	111.038
C2	C4	H14	111.039	C2	C5	H10	109.641
C2	C5	H15	111.039	C2	C5	H16	111.038
C3	C2	C4	109.560	C3	C2	C5	109.560
C4	C2	C5	109.560	H8	C3	H11	108.421
H8	C3	H12	108.421	H9	C4	H13	108.421
H9	C4	H14	108.421	H10	C5	H15	108.421
H10	C5	H16	108.421	H11	C3	H12	108.199
H13	C4	H14	108.199	H15	C5	H16	108.199

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

using model chemistry: LSDA/6-31G*

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	0.400
2	C	-0.072
3	C	-0.520
4	C	-0.520
5	C	-0.520
6	C	-0.575
7	H	0.211
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.182
12	H	0.182
13	H	0.182
14	H	0.182
15	H	0.182
16	H	0.182

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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