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	hartrees
Energy at 0K	-233.012717
Energy at 298.15K	-233.022699
Nuclear repulsion energy	227.127580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3631	3284	52.11
2	A₁	3251	2940	114.67
3	A₁	3189	2884	38.54
4	A₁	2375	2148	2.66
5	A₁	1654	1495	7.71
6	A₁	1570	1420	1.66
7	A₁	1386	1253	25.82
8	A₁	957	865	0.00
9	A₁	731	661	1.85
10	A₁	410	371	0.09
11	A₂	3251	2940	0.00
12	A₂	1612	1458	0.00
13	A₂	1054	953	0.00
14	A₂	247	223	0.00
15	E	3258	2947	68.98
15	E	3258	2947	68.98
16	E	3240	2931	7.57
16	E	3240	2931	7.57
17	E	3179	2875	31.61
17	E	3179	2875	31.61
18	E	1636	1479	6.46
18	E	1636	1479	6.46
19	E	1622	1467	0.16
19	E	1622	1467	0.16
20	E	1539	1392	4.58
20	E	1539	1392	4.58
21	E	1346	1217	5.31
21	E	1346	1217	5.31
22	E	1149	1039	0.25
22	E	1149	1039	0.25
23	E	1013	916	0.13
23	E	1013	916	0.13
24	E	780	705	45.35
24	E	780	705	45.35
25	E	609	551	12.99
25	E	609	551	12.99
26	E	385	348	0.63
26	E	385	348	0.63
27	E	307	278	0.00
27	E	307	278	0.00
28	E	202	182	0.93
28	E	202	182	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.178
C2	0.000	0.000	-0.302
C3	0.000	1.454	-0.803
C4	1.259	-0.727	-0.803
C5	-1.259	-0.727	-0.803
C6	0.000	0.000	2.363
H7	0.000	0.000	3.419
H8	0.000	1.476	-1.889
H9	1.278	-0.738	-1.889
H10	-1.278	-0.738	-1.889
H11	-0.877	1.987	-0.454
H12	0.877	1.987	-0.454
H13	2.159	-0.234	-0.454
H14	1.282	-1.753	-0.454
H15	-1.282	-1.753	-0.454
H16	-2.159	-0.234	-0.454

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4802	2.4575	2.4575	2.4575	1.1854	2.2407	3.4035	3.4035	3.4035	2.7169	2.7169	2.7169	2.7169	2.7169	2.7169
C2	1.4802		1.5375	1.5375	1.5375	2.6656	3.7209	2.1670	2.1670	2.1670	2.1771	2.1771	2.1771	2.1771	2.1771	2.1771
C3	2.4575	1.5375		2.5176	2.5176	3.4846	4.4654	1.0857	2.7593	2.7593	1.0839	1.0839	2.7626	3.4708	3.4708	2.7626
C4	2.4575	1.5375	2.5176		2.5176	3.4846	4.4654	2.7593	1.0857	2.7593	3.4708	2.7626	1.0839	1.0839	2.7626	3.4708
C5	2.4575	1.5375	2.5176	2.5176		3.4846	4.4654	2.7593	2.7593	1.0857	2.7626	3.4708	3.4708	2.7626	1.0839	1.0839
C6	1.1854	2.6656	3.4846	3.4846	3.4846		1.0553	4.5012	4.5012	4.5012	3.5577	3.5577	3.5577	3.5577	3.5577	3.5577
H7	2.2407	3.7209	4.4654	4.4654	4.4654	1.0553		5.5090	5.5090	5.5090	4.4406	4.4406	4.4406	4.4406	4.4406	4.4406
H8	3.4035	2.1670	1.0857	2.7593	2.7593	4.5012	5.5090		2.5562	2.5562	1.7571	1.7571	3.1054	3.7584	3.7584	3.1054
H9	3.4035	2.1670	2.7593	1.0857	2.7593	4.5012	5.5090	2.5562		2.5562	3.7584	3.1054	1.7571	1.7571	3.1054	3.7584
H10	3.4035	2.1670	2.7593	2.7593	1.0857	4.5012	5.5090	2.5562	2.5562		3.1054	3.7584	3.7584	3.1054	1.7571	1.7571
H11	2.7169	2.1771	1.0839	3.4708	2.7626	3.5577	4.4406	1.7571	3.7584	3.1054		1.7534	3.7616	4.3182	3.7616	2.5648
H12	2.7169	2.1771	1.0839	2.7626	3.4708	3.5577	4.4406	1.7571	3.1054	3.7584	1.7534		2.5648	3.7616	4.3182	3.7616
H13	2.7169	2.1771	2.7626	1.0839	3.4708	3.5577	4.4406	3.1054	1.7571	3.7584	3.7616	2.5648		1.7534	3.7616	4.3182
H14	2.7169	2.1771	3.4708	1.0839	2.7626	3.5577	4.4406	3.7584	1.7571	3.1054	4.3182	3.7616	1.7534		2.5648	3.7616
H15	2.7169	2.1771	3.4708	2.7626	1.0839	3.5577	4.4406	3.7584	3.1054	1.7571	3.7616	4.3182	3.7616	2.5648		1.7534
H16	2.7169	2.1771	2.7626	3.4708	1.0839	3.5577	4.4406	3.1054	3.7584	1.7571	2.5648	3.7616	4.3182	3.7616	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.030	C1	C2	C4	109.030
C1	C2	C5	109.030	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.207
C2	C3	H11	111.115	C2	C3	H12	111.115
C2	C4	H9	110.207	C2	C4	H13	111.115
C2	C4	H14	111.115	C2	C5	H10	110.207
C2	C5	H15	111.115	C2	C5	H16	111.115
C3	C2	C4	109.909	C3	C2	C5	109.909
C4	C2	C5	109.909	H8	C3	H11	108.166
H8	C3	H12	108.166	H9	C4	H13	108.166
H9	C4	H14	108.166	H10	C5	H15	108.166
H10	C5	H16	108.166	H11	C3	H12	107.961
H13	C4	H14	107.961	H15	C5	H16	107.961

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

using model chemistry: HF/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	CHELPG	ESP
1	C	0.098	-0.226	-0.241
2	C	-0.311	0.780	0.870
3	C	-0.567	-0.351	-0.544
4	C	-0.567	-0.307	-0.536
5	C	-0.567	-0.307	-0.520
6	C	-0.307	-0.375	-0.416
7	H	0.274	0.279	0.314
8	H	0.209	0.060	0.112
9	H	0.209	0.049	0.111
10	H	0.209	0.049	0.106
11	H	0.220	0.066	0.127
12	H	0.220	0.066	0.127
13	H	0.220	0.055	0.125
14	H	0.220	0.053	0.124
15	H	0.220	0.053	0.121
16	H	0.220	0.055	0.120

	x	y	z	Total
	0.000	0.000	-0.623	0.623
CHELPG
AIM
ESP	0.002	-0.000	-0.620	0.620

<r²>	174.454
(<r²>)^1/2	13.208

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

using model chemistry: HF/6-311G*

States and conformations

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