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	hartrees
Energy at 0K	-39.805102
Energy at 298.15K	-39.814603
Nuclear repulsion energy	122.045804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3450	3362	55.91
2	A₁	3082	3004	109.94
3	A₁	2991	2915	34.46
4	A₁	2150	2095	5.90
5	A₁	1537	1498	10.91
6	A₁	1443	1407	2.33
7	A₁	1270	1238	31.11
8	A₁	885	862	0.26
9	A₁	675	658	1.27
10	A₁	378	368	0.30
11	A₂	3081	3002	0.00
12	A₂	1499	1461	0.00
13	A₂	976	952	0.00
14	A₂	208	202	0.00
15	E	3088	3009	64.80
15	E	3088	3009	64.72
16	E	3072	2993	6.99
16	E	3072	2993	6.99
17	E	2983	2907	37.04
17	E	2983	2907	37.03
18	E	1521	1482	8.59
18	E	1521	1482	8.59
19	E	1510	1471	0.42
19	E	1510	1471	0.42
20	E	1416	1380	9.74
20	E	1416	1380	9.74
21	E	1232	1200	7.45
21	E	1232	1200	7.45
22	E	1058	1031	0.19
22	E	1058	1031	0.19
23	E	934	911	0.43
23	E	934	911	0.43
24	E	768	748	78.45
24	E	768	748	78.45
25	E	564	550	12.87
25	E	564	550	12.87
26	E	352	343	0.91
26	E	352	343	0.91
27	E	263	257	0.00
27	E	263	257	0.00
28	E	186	181	0.89
28	E	186	181	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.240
C2	0.000	0.000	-0.252
C3	0.000	1.476	-0.769
C4	1.278	-0.738	-0.769
C5	-1.278	-0.738	-0.769
C6	0.000	0.000	2.464
H7	0.000	0.000	3.530
H8	0.000	1.485	-1.868
H9	1.286	-0.743	-1.868
H10	-1.286	-0.743	-1.868
H11	-0.889	2.014	-0.417
H12	0.889	2.014	-0.417
H13	2.189	-0.237	-0.417
H14	1.300	-1.777	-0.417
H15	-1.300	-1.777	-0.417
H16	-2.189	-0.237	-0.417

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4927	2.4936	2.4936	2.4936	1.2239	2.2892	3.4452	3.4452	3.4452	2.7558	2.7558	2.7558	2.7558	2.7558	2.7558
C2	1.4927		1.5640	1.5640	1.5640	2.7166	3.7820	2.1948	2.1948	2.1948	2.2078	2.2078	2.2078	2.2078	2.2078	2.2078
C3	2.4936	1.5640		2.5565	2.5565	3.5547	4.5454	1.0988	2.7899	2.7899	1.0973	1.0973	2.8019	3.5207	3.5207	2.8019
C4	2.4936	1.5640	2.5565		2.5565	3.5547	4.5454	2.7899	1.0988	2.7899	3.5207	2.8019	1.0973	1.0973	2.8019	3.5207
C5	2.4936	1.5640	2.5565	2.5565		3.5547	4.5454	2.7899	2.7899	1.0988	2.8019	3.5207	3.5207	2.8019	1.0973	1.0973
C6	1.2239	2.7166	3.5547	3.5547	3.5547		1.0653	4.5800	4.5800	4.5800	3.6262	3.6262	3.6262	3.6262	3.6262	3.6262
H7	2.2892	3.7820	4.5454	4.5454	4.5454	1.0653		5.5984	5.5984	5.5984	4.5192	4.5192	4.5192	4.5192	4.5192	4.5192
H8	3.4452	2.1948	1.0988	2.7899	2.7899	4.5800	5.5984		2.5725	2.5725	1.7821	1.7821	3.1407	3.7996	3.7996	3.1407
H9	3.4452	2.1948	2.7899	1.0988	2.7899	4.5800	5.5984	2.5725		2.5725	3.7996	3.1407	1.7821	1.7821	3.1407	3.7996
H10	3.4452	2.1948	2.7899	2.7899	1.0988	4.5800	5.5984	2.5725	2.5725		3.1407	3.7996	3.7996	3.1407	1.7821	1.7821
H11	2.7558	2.2078	1.0973	3.5207	2.8019	3.6262	4.5192	1.7821	3.7996	3.1407		1.7777	3.8134	4.3776	3.8134	2.5999
H12	2.7558	2.2078	1.0973	2.8019	3.5207	3.6262	4.5192	1.7821	3.1407	3.7996	1.7777		2.5999	3.8134	4.3776	3.8134
H13	2.7558	2.2078	2.8019	1.0973	3.5207	3.6262	4.5192	3.1407	1.7821	3.7996	3.8134	2.5999		1.7777	3.8134	4.3776
H14	2.7558	2.2078	3.5207	1.0973	2.8019	3.6262	4.5192	3.7996	1.7821	3.1407	4.3776	3.8134	1.7777		2.5999	3.8134
H15	2.7558	2.2078	3.5207	2.8019	1.0973	3.6262	4.5192	3.7996	3.1407	1.7821	3.8134	4.3776	3.8134	2.5999		1.7777
H16	2.7558	2.2078	2.8019	3.5207	1.0973	3.6262	4.5192	3.1407	3.7996	1.7821	2.5999	3.8134	4.3776	3.8134	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.309	C1	C2	C4	109.309
C1	C2	C5	109.309	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.789
C2	C3	H11	110.899	C2	C3	H12	110.899
C2	C4	H9	109.789	C2	C4	H13	110.899
C2	C4	H14	110.899	C2	C5	H10	109.789
C2	C5	H15	110.899	C2	C5	H16	110.899
C3	C2	C4	109.633	C3	C2	C5	109.633
C4	C2	C5	109.633	H8	C3	H11	108.487
H8	C3	H12	108.487	H9	C4	H13	108.487
H9	C4	H14	108.487	H10	C5	H15	108.487
H10	C5	H16	108.487	H11	C3	H12	108.204
H13	C4	H14	108.204	H15	C5	H16	108.204

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

using model chemistry: B3LYP/CEP-121G

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	1.180
2	C	0.504
3	C	-0.532
4	C	-0.532
5	C	-0.532
6	C	-1.784
7	H	0.303
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.155
14	H	0.155
15	H	0.155
16	H	0.155

<r²>	147.577
(<r²>)^1/2	12.148

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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