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	hartrees
Energy at 0K	-234.438435
Energy at 298.15K	-234.447534
HF Energy	-234.438435
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3440	3373	44.65
2	A₁	3074	3014	76.82
3	A₁	2997	2939	31.66
4	A₁	2176	2134	4.91
5	A₁	1521	1491	5.28
6	A₁	1424	1396	0.25
7	A₁	1259	1234	24.08
8	A₁	886	868	1.12
9	A₁	686	673	0.61
10	A₁	377	369	0.13
11	A₂	3078	3017	0.00
12	A₂	1478	1449	0.00
13	A₂	959	941	0.00
14	A₂	215	211	0.00
15	E	3082	3022	47.68
15	E	3082	3022	47.70
16	E	3067	3007	6.71
16	E	3067	3007	6.71
17	E	2990	2931	29.47
17	E	2990	2931	29.46
18	E	1501	1472	5.21
18	E	1501	1472	5.21
19	E	1488	1459	0.30
19	E	1488	1459	0.30
20	E	1390	1363	2.46
20	E	1390	1363	2.46
21	E	1211	1187	6.15
21	E	1211	1187	6.14
22	E	1042	1021	0.14
22	E	1042	1021	0.14
23	E	920	902	0.34
23	E	920	902	0.34
24	E	569	558	44.59
24	E	569	558	44.59
25	E	525	515	4.75
25	E	525	515	4.75
26	E	351	344	0.24
26	E	351	344	0.24
27	E	275	270	0.00
27	E	275	270	0.00
28	E	164	161	0.12
28	E	164	161	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.173
C2	0.000	0.000	-0.299
C3	0.000	1.463	-0.810
C4	1.267	-0.731	-0.810
C5	-1.267	-0.731	-0.810
C6	0.000	0.000	2.389
H7	0.000	0.000	3.460
H8	0.000	1.474	-1.910
H9	1.277	-0.737	-1.910
H10	-1.277	-0.737	-1.910
H11	-0.890	2.000	-0.455
H12	0.890	2.000	-0.455
H13	2.177	-0.229	-0.455
H14	1.287	-1.771	-0.455
H15	-1.287	-1.771	-0.455
H16	-2.177	-0.229	-0.455

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4725	2.4644	2.4644	2.4644	1.2161	2.2863	3.4179	3.4179	3.4179	2.7284	2.7284	2.7284	2.7284	2.7284	2.7284
C2	1.4725		1.5494	1.5494	1.5494	2.6886	3.7588	2.1838	2.1838	2.1838	2.1946	2.1946	2.1946	2.1946	2.1946	2.1946
C3	2.4644	1.5494		2.5335	2.5335	3.5180	4.5132	1.1004	2.7712	2.7712	1.0987	1.0987	2.7797	3.4983	3.4983	2.7797
C4	2.4644	1.5494	2.5335		2.5335	3.5180	4.5132	2.7712	1.1004	2.7712	3.4983	2.7797	1.0987	1.0987	2.7797	3.4983
C5	2.4644	1.5494	2.5335	2.5335		3.5180	4.5132	2.7712	2.7712	1.1004	2.7797	3.4983	3.4983	2.7797	1.0987	1.0987
C6	1.2161	2.6886	3.5180	3.5180	3.5180		1.0701	4.5455	4.5455	4.5455	3.5894	3.5894	3.5894	3.5894	3.5894	3.5894
H7	2.2863	3.7588	4.5132	4.5132	4.5132	1.0701		5.5686	5.5686	5.5686	4.4852	4.4852	4.4852	4.4852	4.4852	4.4852
H8	3.4179	2.1838	1.1004	2.7712	2.7712	4.5455	5.5686		2.5532	2.5532	1.7852	1.7852	3.1236	3.7821	3.7821	3.1236
H9	3.4179	2.1838	2.7712	1.1004	2.7712	4.5455	5.5686	2.5532		2.5532	3.7821	3.1236	1.7852	1.7852	3.1236	3.7821
H10	3.4179	2.1838	2.7712	2.7712	1.1004	4.5455	5.5686	2.5532	2.5532		3.1236	3.7821	3.7821	3.1236	1.7852	1.7852
H11	2.7284	2.1946	1.0987	3.4983	2.7797	3.5894	4.4852	1.7852	3.7821	3.1236		1.7809	3.7915	4.3541	3.7915	2.5732
H12	2.7284	2.1946	1.0987	2.7797	3.4983	3.5894	4.4852	1.7852	3.1236	3.7821	1.7809		2.5732	3.7915	4.3541	3.7915
H13	2.7284	2.1946	2.7797	1.0987	3.4983	3.5894	4.4852	3.1236	1.7852	3.7821	3.7915	2.5732		1.7809	3.7915	4.3541
H14	2.7284	2.1946	3.4983	1.0987	2.7797	3.5894	4.4852	3.7821	1.7852	3.1236	4.3541	3.7915	1.7809		2.5732	3.7915
H15	2.7284	2.1946	3.4983	2.7797	1.0987	3.5894	4.4852	3.7821	3.1236	1.7852	3.7915	4.3541	3.7915	2.5732		1.7809
H16	2.7284	2.1946	2.7797	3.4983	1.0987	3.5894	4.4852	3.1236	3.7821	1.7852	2.5732	3.7915	4.3541	3.7915	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.997	C1	C2	C4	108.997
C1	C2	C5	108.997	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.354
C2	C3	H11	110.138	C2	C3	H12	110.138
C2	C4	H9	109.354	C2	C4	H13	110.138
C2	C4	H14	110.138	C2	C5	H10	109.354
C2	C5	H15	110.138	C2	C5	H16	110.138
C3	C2	C4	109.941	C3	C2	C5	109.941
C4	C2	C5	109.941	H8	C3	H11	109.380
H8	C3	H12	109.380	H9	C4	H13	109.380
H9	C4	H14	109.380	H10	C5	H15	109.380
H10	C5	H16	109.380	H11	C3	H12	108.432
H13	C4	H14	108.432	H15	C5	H16	108.432

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

using model chemistry: B97D3/6-31G*

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
1	C	0.357
2	C	-0.072
3	C	-0.443
4	C	-0.443
5	C	-0.443
6	C	-0.519
7	H	0.184
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157

	x	y	z
x	7.681	0.000	0.000
y	0.000	7.682	-0.000
z	0.000	-0.000	11.763

<r²>	176.078
(<r²>)^1/2	13.269

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

using model chemistry: B97D3/6-31G*

States and conformations

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