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	hartrees
Energy at 0K	-234.505591
Energy at 298.15K	-234.514909
Nuclear repulsion energy	226.166686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3500	3349	55.30
2	A₁	3140	3004	61.35
3	A₁	3062	2929	25.52
4	A₁	2234	2137	3.96
5	A₁	1543	1476	7.87
6	A₁	1448	1385	1.46
7	A₁	1288	1233	25.04
8	A₁	908	868	1.52
9	A₁	703	673	0.67
10	A₁	378	361	0.15
11	A₂	3145	3009	0.00
12	A₂	1500	1435	0.00
13	A₂	972	930	0.00
14	A₂	222	212	0.00
15	E	3148	3012	36.29
15	E	3148	3012	36.29
16	E	3134	2999	5.62
16	E	3134	2999	5.62
17	E	3056	2923	23.01
17	E	3056	2923	23.00
18	E	1524	1458	6.60
18	E	1524	1458	6.60
19	E	1510	1445	0.50
19	E	1510	1445	0.50
20	E	1415	1354	5.78
20	E	1415	1354	5.78
21	E	1244	1190	5.91
21	E	1244	1190	5.91
22	E	1059	1013	0.06
22	E	1059	1013	0.06
23	E	946	905	0.76
23	E	946	905	0.76
24	E	619	592	51.07
24	E	619	592	51.07
25	E	555	531	1.68
25	E	555	531	1.68
26	E	353	338	0.41
26	E	353	338	0.41
27	E	278	266	0.00
27	E	278	266	0.00
28	E	178	170	0.28
28	E	178	170	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.171
C2	0.000	0.000	-0.300
C3	0.000	1.455	-0.806
C4	1.260	-0.728	-0.806
C5	-1.260	-0.728	-0.806
C6	0.000	0.000	2.380
H7	0.000	0.000	3.447
H8	0.000	1.470	-1.903
H9	1.273	-0.735	-1.903
H10	-1.273	-0.735	-1.903
H11	-0.886	1.993	-0.454
H12	0.886	1.993	-0.454
H13	2.169	-0.229	-0.454
H14	1.283	-1.764	-0.454
H15	-1.283	-1.764	-0.454
H16	-2.169	-0.229	-0.454

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4705	2.4550	2.4550	2.4550	1.2090	2.2761	3.4072	3.4072	3.4072	2.7201	2.7201	2.7201	2.7201	2.7201	2.7201
C2	1.4705		1.5408	1.5408	1.5408	2.6795	3.7466	2.1752	2.1752	2.1752	2.1866	2.1866	2.1866	2.1866	2.1866	2.1866
C3	2.4550	1.5408		2.5203	2.5203	3.5029	4.4954	1.0967	2.7603	2.7603	1.0950	1.0950	2.7684	3.4832	3.4832	2.7684
C4	2.4550	1.5408	2.5203		2.5203	3.5029	4.4954	2.7603	1.0967	2.7603	3.4832	2.7684	1.0950	1.0950	2.7684	3.4832
C5	2.4550	1.5408	2.5203	2.5203		3.5029	4.4954	2.7603	2.7603	1.0967	2.7684	3.4832	3.4832	2.7684	1.0950	1.0950
C6	1.2090	2.6795	3.5029	3.5029	3.5029		1.0671	4.5281	4.5281	4.5281	3.5764	3.5764	3.5764	3.5764	3.5764	3.5764
H7	2.2761	3.7466	4.4954	4.4954	4.4954	1.0671		5.5482	5.5482	5.5482	4.4697	4.4697	4.4697	4.4697	4.4697	4.4697
H8	3.4072	2.1752	1.0967	2.7603	2.7603	4.5281	5.5482		2.5459	2.5459	1.7770	1.7770	3.1126	3.7686	3.7686	3.1126
H9	3.4072	2.1752	2.7603	1.0967	2.7603	4.5281	5.5482	2.5459		2.5459	3.7686	3.1126	1.7770	1.7770	3.1126	3.7686
H10	3.4072	2.1752	2.7603	2.7603	1.0967	4.5281	5.5482	2.5459	2.5459		3.1126	3.7686	3.7686	3.1126	1.7770	1.7770
H11	2.7201	2.1866	1.0950	3.4832	2.7684	3.5764	4.4697	1.7770	3.7686	3.1126		1.7730	3.7778	4.3382	3.7778	2.5653
H12	2.7201	2.1866	1.0950	2.7684	3.4832	3.5764	4.4697	1.7770	3.1126	3.7686	1.7730		2.5653	3.7778	4.3382	3.7778
H13	2.7201	2.1866	2.7684	1.0950	3.4832	3.5764	4.4697	3.1126	1.7770	3.7686	3.7778	2.5653		1.7730	3.7778	4.3382
H14	2.7201	2.1866	3.4832	1.0950	2.7684	3.5764	4.4697	3.7686	1.7770	3.1126	4.3382	3.7778	1.7730		2.5653	3.7778
H15	2.7201	2.1866	3.4832	2.7684	1.0950	3.5764	4.4697	3.7686	3.1126	1.7770	3.7778	4.3382	3.7778	2.5653		1.7730
H16	2.7201	2.1866	2.7684	3.4832	1.0950	3.5764	4.4697	3.1126	3.7686	1.7770	2.5653	3.7778	4.3382	3.7778	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.204	C1	C2	C4	109.204
C1	C2	C5	109.204	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.975
C2	C3	H11	110.980	C2	C3	H12	110.980
C2	C4	H9	109.975	C2	C4	H13	110.980
C2	C4	H14	110.980	C2	C5	H10	109.975
C2	C5	H15	110.980	C2	C5	H16	110.980
C3	C2	C4	109.738	C3	C2	C5	109.738
C4	C2	C5	109.738	H8	C3	H11	108.351
H8	C3	H12	108.351	H9	C4	H13	108.351
H9	C4	H14	108.351	H10	C5	H15	108.351
H10	C5	H16	108.351	H11	C3	H12	108.114
H13	C4	H14	108.114	H15	C5	H16	108.114

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.349	-0.189
2	C	-0.105	0.736
3	C	-0.491	-0.531
4	C	-0.491	-0.519
5	C	-0.491	-0.512
6	C	-0.548	-0.381
7	H	0.221	0.280
8	H	0.165	0.117
9	H	0.165	0.115
10	H	0.165	0.112
11	H	0.177	0.132
12	H	0.177	0.131
13	H	0.177	0.128
14	H	0.177	0.128
15	H	0.177	0.127
16	H	0.177	0.126

	x	y	z	Total
	0.000	0.000	-0.620	0.620
CHELPG
AIM
ESP	0.001	-0.001	-0.624	0.624

<r²>	174.738
(<r²>)^1/2	13.219

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

using model chemistry: B3PW91/6-31G*

States and conformations

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