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	hartrees
Energy at 0K	-234.266005
Energy at 298.15K	-234.275111
Nuclear repulsion energy	224.701011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3399	67.10
2	A₁	3058	3040	48.32
3	A₁	2973	2955	25.15
4	A₁	2158	2145	6.53
5	A₁	1440	1431	6.11
6	A₁	1353	1345	0.60
7	A₁	1224	1217	23.36
8	A₁	877	872	1.86
9	A₁	691	687	0.35
10	A₁	367	365	0.09
11	A₂	3064	3046	0.00
12	A₂	1391	1383	0.00
13	A₂	917	912	0.00
14	A₂	210	209	0.00
15	E	3067	3049	28.73
15	E	3067	3049	28.74
16	E	3053	3035	4.36
16	E	3053	3035	4.36
17	E	2967	2950	21.24
17	E	2967	2950	21.27
18	E	1418	1410	6.02
18	E	1418	1410	6.03
19	E	1403	1395	0.29
19	E	1403	1395	0.29
20	E	1321	1313	4.71
20	E	1321	1313	4.71
21	E	1182	1176	7.27
21	E	1182	1176	7.27
22	E	1001	996	0.10
22	E	1001	996	0.10
23	E	907	902	0.88
23	E	907	902	0.88
24	E	609	606	39.97
24	E	609	606	39.97
25	E	526	523	1.87
25	E	526	523	1.88
26	E	341	339	0.39
26	E	341	339	0.39
27	E	267	265	0.00
27	E	267	265	0.00
28	E	169	168	0.39
28	E	169	168	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.172
C2	0.000	0.000	-0.303
C3	0.000	1.462	-0.810
C4	1.266	-0.731	-0.810
C5	-1.266	-0.731	-0.810
C6	0.000	0.000	2.396
H7	0.000	0.000	3.475
H8	0.000	1.479	-1.920
H9	1.281	-0.739	-1.920
H10	-1.281	-0.739	-1.920
H11	-0.897	2.006	-0.453
H12	0.897	2.006	-0.453
H13	2.185	-0.226	-0.453
H14	1.289	-1.779	-0.453
H15	-1.289	-1.779	-0.453
H16	-2.185	-0.226	-0.453

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4750	2.4627	2.4627	2.4627	1.2241	2.3031	3.4268	3.4268	3.4268	2.7325	2.7325	2.7325	2.7325	2.7325	2.7325
C2	1.4750		1.5473	1.5473	1.5473	2.6990	3.7781	2.1908	2.1908	2.1908	2.2021	2.2021	2.2021	2.2021	2.2021	2.2021
C3	2.4627	1.5473		2.5322	2.5322	3.5235	4.5275	1.1096	2.7780	2.7780	1.1079	1.1079	2.7845	3.5064	3.5064	2.7845
C4	2.4627	1.5473	2.5322		2.5322	3.5235	4.5275	2.7780	1.1096	2.7780	3.5064	2.7845	1.1079	1.1079	2.7845	3.5064
C5	2.4627	1.5473	2.5322	2.5322		3.5235	4.5275	2.7780	2.7780	1.1096	2.7845	3.5064	3.5064	2.7845	1.1079	1.1079
C6	1.2241	2.6990	3.5235	3.5235	3.5235		1.0791	4.5617	4.5617	4.5617	3.5975	3.5975	3.5975	3.5975	3.5975	3.5975
H7	2.3031	3.7781	4.5275	4.5275	4.5275	1.0791		5.5934	5.5934	5.5934	4.5004	4.5004	4.5004	4.5004	4.5004	4.5004
H8	3.4268	2.1908	1.1096	2.7780	2.7780	4.5617	5.5934		2.5614	2.5614	1.7980	1.7980	3.1359	3.7984	3.7984	3.1359
H9	3.4268	2.1908	2.7780	1.1096	2.7780	4.5617	5.5934	2.5614		2.5614	3.7984	3.1359	1.7980	1.7980	3.1359	3.7984
H10	3.4268	2.1908	2.7780	2.7780	1.1096	4.5617	5.5934	2.5614	2.5614		3.1359	3.7984	3.7984	3.1359	1.7980	1.7980
H11	2.7325	2.2021	1.1079	3.5064	2.7845	3.5975	4.5004	1.7980	3.7984	3.1359		1.7936	3.8054	4.3707	3.8054	2.5771
H12	2.7325	2.2021	1.1079	2.7845	3.5064	3.5975	4.5004	1.7980	3.1359	3.7984	1.7936		2.5771	3.8054	4.3707	3.8054
H13	2.7325	2.2021	2.7845	1.1079	3.5064	3.5975	4.5004	3.1359	1.7980	3.7984	3.8054	2.5771		1.7936	3.8054	4.3707
H14	2.7325	2.2021	3.5064	1.1079	2.7845	3.5975	4.5004	3.7984	1.7980	3.1359	4.3707	3.8054	1.7936		2.5771	3.8054
H15	2.7325	2.2021	3.5064	2.7845	1.1079	3.5975	4.5004	3.7984	3.1359	1.7980	3.8054	4.3707	3.8054	2.5771		1.7936
H16	2.7325	2.2021	2.7845	3.5064	1.1079	3.5975	4.5004	3.1359	3.7984	1.7980	2.5771	3.8054	4.3707	3.8054	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.120	C1	C2	C4	109.120
C1	C2	C5	109.120	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.989
C2	C3	H11	110.982	C2	C3	H12	110.982
C2	C4	H9	109.989	C2	C4	H13	110.982
C2	C4	H14	110.982	C2	C5	H10	109.989
C2	C5	H15	110.982	C2	C5	H16	110.982
C3	C2	C4	109.820	C3	C2	C5	109.820
C4	C2	C5	109.820	H8	C3	H11	108.357
H8	C3	H12	108.357	H9	C4	H13	108.357
H9	C4	H14	108.357	H10	C5	H15	108.357
H10	C5	H16	108.357	H11	C3	H12	108.086
H13	C4	H14	108.086	H15	C5	H16	108.086

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.567
2	C	-0.440
3	C	0.034
4	C	0.034
5	C	0.034
6	C	-0.468
7	H	-0.029
8	H	0.022
9	H	0.022
10	H	0.022
11	H	0.033
12	H	0.033
13	H	0.033
14	H	0.033
15	H	0.033
16	H	0.033

<r²>	177.049
(<r²>)^1/2	13.306

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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