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	hartrees
Energy at 0K	-39.833676
Energy at 298.15K	-39.842867
Nuclear repulsion energy	121.981490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3473	3353	67.57
2	A₁	3120	3013	101.96
3	A₁	3044	2939	39.23
4	A₁	2203	2127	6.97
5	A₁	1518	1466	8.26
6	A₁	1432	1382	0.98
7	A₁	1264	1220	34.56
8	A₁	892	862	1.91
9	A₁	686	662	0.76
10	A₁	373	360	0.23
11	A₂	3120	3013	0.00
12	A₂	1480	1429	0.00
13	A₂	958	925	0.00
14	A₂	229	221	0.00
15	E	3128	3020	58.41
15	E	3128	3020	58.46
16	E	3112	3005	6.82
16	E	3112	3005	6.82
17	E	3039	2934	30.48
17	E	3039	2934	30.48
18	E	1504	1452	6.94
18	E	1504	1452	6.94
19	E	1487	1436	0.84
19	E	1487	1436	0.84
20	E	1401	1353	4.87
20	E	1401	1353	4.87
21	E	1225	1183	8.61
21	E	1225	1183	8.61
22	E	1046	1010	0.07
22	E	1046	1010	0.07
23	E	934	902	0.94
23	E	934	902	0.94
24	E	645	623	79.87
24	E	645	623	79.87
25	E	525	507	0.79
25	E	525	507	0.79
26	E	345	333	0.49
26	E	345	333	0.49
27	E	279	269	0.01
27	E	279	269	0.01
28	E	158	153	0.37
28	E	158	153	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.227
C2	0.000	0.000	-0.263
C3	0.000	1.472	-0.768
C4	1.275	-0.736	-0.768
C5	-1.275	-0.736	-0.768
C6	0.000	0.000	2.473
H7	0.000	0.000	3.545
H8	0.000	1.491	-1.872
H9	1.291	-0.745	-1.872
H10	-1.291	-0.745	-1.872
H11	-0.892	2.011	-0.410
H12	0.892	2.011	-0.410
H13	2.188	-0.233	-0.410
H14	1.296	-1.778	-0.410
H15	-1.296	-1.778	-0.410
H16	-2.188	-0.233	-0.410

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4900	2.4789	2.4789	2.4789	1.2457	2.3181	3.4391	3.4391	3.4391	2.7423	2.7423	2.7423	2.7423	2.7423	2.7423
C2	1.4900		1.5559	1.5559	1.5559	2.7357	3.8081	2.1936	2.1936	2.1936	2.2053	2.2053	2.2053	2.2053	2.2053	2.2053
C3	2.4789	1.5559		2.5492	2.5492	3.5590	4.5571	1.1045	2.7933	2.7933	1.1024	1.1024	2.7969	3.5172	3.5172	2.7969
C4	2.4789	1.5559	2.5492		2.5492	3.5590	4.5571	2.7933	1.1045	2.7933	3.5172	2.7969	1.1024	1.1024	2.7969	3.5172
C5	2.4789	1.5559	2.5492	2.5492		3.5590	4.5571	2.7933	2.7933	1.1045	2.7969	3.5172	3.5172	2.7969	1.1024	1.1024
C6	1.2457	2.7357	3.5590	3.5590	3.5590		1.0724	4.5935	4.5935	4.5935	3.6262	3.6262	3.6262	3.6262	3.6262	3.6262
H7	2.3181	3.8081	4.5571	4.5571	4.5571	1.0724		5.6186	5.6186	5.6186	4.5256	4.5256	4.5256	4.5256	4.5256	4.5256
H8	3.4391	2.1936	1.1045	2.7933	2.7933	4.5935	5.6186		2.5823	2.5823	1.7904	1.7904	3.1463	3.8086	3.8086	3.1463
H9	3.4391	2.1936	2.7933	1.1045	2.7933	4.5935	5.6186	2.5823		2.5823	3.8086	3.1463	1.7904	1.7904	3.1463	3.8086
H10	3.4391	2.1936	2.7933	2.7933	1.1045	4.5935	5.6186	2.5823	2.5823		3.1463	3.8086	3.8086	3.1463	1.7904	1.7904
H11	2.7423	2.2053	1.1024	3.5172	2.7969	3.6262	4.5256	1.7904	3.8086	3.1463		1.7839	3.8112	4.3760	3.8112	2.5920
H12	2.7423	2.2053	1.1024	2.7969	3.5172	3.6262	4.5256	1.7904	3.1463	3.8086	1.7839		2.5920	3.8112	4.3760	3.8112
H13	2.7423	2.2053	2.7969	1.1024	3.5172	3.6262	4.5256	3.1463	1.7904	3.8086	3.8112	2.5920		1.7839	3.8112	4.3760
H14	2.7423	2.2053	3.5172	1.1024	2.7969	3.6262	4.5256	3.8086	1.7904	3.1463	4.3760	3.8112	1.7839		2.5920	3.8112
H15	2.7423	2.2053	3.5172	2.7969	1.1024	3.6262	4.5256	3.8086	3.1463	1.7904	3.8112	4.3760	3.8112	2.5920		1.7839
H16	2.7423	2.2053	2.7969	3.5172	1.1024	3.6262	4.5256	3.1463	3.8086	1.7904	2.5920	3.8112	4.3760	3.8112	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.931	C1	C2	C4	108.931
C1	C2	C5	108.931	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.921
C2	C3	H11	110.959	C2	C3	H12	110.959
C2	C4	H9	109.921	C2	C4	H13	110.959
C2	C4	H14	110.959	C2	C5	H10	109.921
C2	C5	H15	110.959	C2	C5	H16	110.959
C3	C2	C4	110.006	C3	C2	C5	110.006
C4	C2	C5	110.006	H8	C3	H11	108.445
H8	C3	H12	108.445	H9	C4	H13	108.445
H9	C4	H14	108.445	H10	C5	H15	108.445
H10	C5	H16	108.445	H11	C3	H12	108.026
H13	C4	H14	108.026	H15	C5	H16	108.026

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

using model chemistry: B3LYP/CEP-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	-0.671
2	C	0.739
3	C	-0.570
4	C	-0.570
5	C	-0.570
6	C	-0.340
7	H	0.418
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.178
12	H	0.178
13	H	0.178
14	H	0.178
15	H	0.178
16	H	0.178

<r²>	147.094
(<r²>)^1/2	12.128

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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