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	hartrees
Energy at 0K	-234.553558
Energy at 298.15K	-234.562919
Nuclear repulsion energy	226.601020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3472	3342	51.77
2	A₁	3119	3002	70.90
3	A₁	3044	2931	29.01
4	A₁	2216	2133	6.62
5	A₁	1532	1475	11.05
6	A₁	1435	1381	2.49
7	A₁	1280	1233	23.31
8	A₁	904	871	1.75
9	A₁	703	677	0.59
10	A₁	379	365	0.11
11	A₂	3122	3006	0.00
12	A₂	1486	1430	0.00
13	A₂	967	931	0.00
14	A₂	222	214	0.00
15	E	3127	3010	42.71
15	E	3127	3010	42.71
16	E	3112	2996	5.70
16	E	3112	2996	5.70
17	E	3037	2924	25.62
17	E	3037	2924	25.62
18	E	1512	1455	9.42
18	E	1512	1455	9.42
19	E	1498	1442	0.32
19	E	1498	1442	0.32
20	E	1402	1349	9.71
20	E	1402	1349	9.71
21	E	1235	1189	6.03
21	E	1235	1189	6.02
22	E	1053	1014	0.07
22	E	1053	1014	0.07
23	E	942	907	0.59
23	E	942	907	0.59
24	E	631	608	49.90
24	E	631	608	49.90
25	E	555	534	4.24
25	E	555	534	4.24
26	E	354	341	0.51
26	E	354	341	0.51
27	E	280	269	0.00
27	E	280	269	0.00
28	E	176	169	0.57
28	E	176	169	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.169
C2	0.000	0.000	-0.298
C3	0.000	1.453	-0.804
C4	1.258	-0.727	-0.804
C5	-1.258	-0.727	-0.804
C6	0.000	0.000	2.372
H7	0.000	0.000	3.438
H8	0.000	1.471	-1.899
H9	1.274	-0.736	-1.899
H10	-1.274	-0.736	-1.899
H11	-0.884	1.991	-0.453
H12	0.884	1.991	-0.453
H13	2.166	-0.230	-0.453
H14	1.282	-1.761	-0.453
H15	-1.282	-1.761	-0.453
H16	-2.166	-0.230	-0.453

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4672	2.4504	2.4504	2.4504	1.2038	2.2688	3.4021	3.4021	3.4021	2.7161	2.7161	2.7161	2.7161	2.7161	2.7161
C2	1.4672		1.5386	1.5386	1.5386	2.6710	3.7360	2.1738	2.1738	2.1738	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841
C3	2.4504	1.5386		2.5169	2.5169	3.4934	4.4839	1.0946	2.7589	2.7589	1.0929	1.0929	2.7657	3.4785	3.4785	2.7657
C4	2.4504	1.5386	2.5169		2.5169	3.4934	4.4839	2.7589	1.0946	2.7589	3.4785	2.7657	1.0929	1.0929	2.7657	3.4785
C5	2.4504	1.5386	2.5169	2.5169		3.4934	4.4839	2.7589	2.7589	1.0946	2.7657	3.4785	3.4785	2.7657	1.0929	1.0929
C6	1.2038	2.6710	3.4934	3.4934	3.4934		1.0650	4.5176	4.5176	4.5176	3.5681	3.5681	3.5681	3.5681	3.5681	3.5681
H7	2.2688	3.7360	4.4839	4.4839	4.4839	1.0650		5.5354	5.5354	5.5354	4.4593	4.4593	4.4593	4.4593	4.4593	4.4593
H8	3.4021	2.1738	1.0946	2.7589	2.7589	4.5176	5.5354		2.5481	2.5481	1.7724	1.7724	3.1107	3.7659	3.7659	3.1107
H9	3.4021	2.1738	2.7589	1.0946	2.7589	4.5176	5.5354	2.5481		2.5481	3.7659	3.1107	1.7724	1.7724	3.1107	3.7659
H10	3.4021	2.1738	2.7589	2.7589	1.0946	4.5176	5.5354	2.5481	2.5481		3.1107	3.7659	3.7659	3.1107	1.7724	1.7724
H11	2.7161	2.1841	1.0929	3.4785	2.7657	3.5681	4.4593	1.7724	3.7659	3.1107		1.7682	3.7735	4.3329	3.7735	2.5647
H12	2.7161	2.1841	1.0929	2.7657	3.4785	3.5681	4.4593	1.7724	3.1107	3.7659	1.7682		2.5647	3.7735	4.3329	3.7735
H13	2.7161	2.1841	2.7657	1.0929	3.4785	3.5681	4.4593	3.1107	1.7724	3.7659	3.7735	2.5647		1.7682	3.7735	4.3329
H14	2.7161	2.1841	3.4785	1.0929	2.7657	3.5681	4.4593	3.7659	1.7724	3.1107	4.3329	3.7735	1.7682		2.5647	3.7735
H15	2.7161	2.1841	3.4785	2.7657	1.0929	3.5681	4.4593	3.7659	3.1107	1.7724	3.7735	4.3329	3.7735	2.5647		1.7682
H16	2.7161	2.1841	2.7657	3.4785	1.0929	3.5681	4.4593	3.1107	3.7659	1.7724	2.5647	3.7735	4.3329	3.7735	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.194	C1	C2	C4	109.194
C1	C2	C5	109.194	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.137
C2	C3	H11	111.061	C2	C3	H12	111.061
C2	C4	H9	110.137	C2	C4	H13	111.061
C2	C4	H14	111.061	C2	C5	H10	110.137
C2	C5	H15	111.061	C2	C5	H16	111.061
C3	C2	C4	109.747	C3	C2	C5	109.747
C4	C2	C5	109.747	H8	C3	H11	108.242
H8	C3	H12	108.242	H9	C4	H13	108.242
H9	C4	H14	108.242	H10	C5	H15	108.242
H10	C5	H16	108.242	H11	C3	H12	107.994
H13	C4	H14	107.994	H15	C5	H16	107.994

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

using model chemistry: B3PW91/6-311G*

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	0.190
2	C	-0.325
3	C	-0.605
4	C	-0.605
5	C	-0.605
6	C	-0.337
7	H	0.241
8	H	0.220
9	H	0.220
10	H	0.220
11	H	0.231
12	H	0.231
13	H	0.231
14	H	0.231
15	H	0.231
16	H	0.231

<r²>	174.621
(<r²>)^1/2	13.214

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

using model chemistry: B3PW91/6-311G*

States and conformations

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