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	hartrees
Energy at 0K	-234.605542
Energy at 298.15K
Nuclear repulsion energy	206.939763

Atom	x (Å)	y (Å)	z (Å)
C1	3.066	0.161	0.000
C2	-3.316	0.281	0.000
C3	0.678	-0.699	-0.000
C4	-0.740	-0.368	-0.000
C5	1.590	0.533	-0.000
C6	-1.906	-0.071	-0.000
H7	3.698	1.051	0.000
H8	-3.454	1.353	-0.158
H9	3.326	-0.430	-0.882
H10	3.326	-0.429	0.883
H11	1.354	1.145	0.875
H12	1.355	1.145	-0.876
H13	0.905	-1.318	0.876
H14	0.905	-1.319	-0.875
H15	-3.853	-0.245	-0.793
H16	-3.787	0.021	0.952

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3830	2.5381	3.8427	1.5219	4.9773	1.0919	6.6293	1.0935	1.0935	2.1589	2.1589	2.7612	2.7615	6.9760	6.9198
C2	6.3830		4.1127	2.6564	4.9126	1.4532	7.0566	1.0928	6.7386	6.7379	4.8298	4.8307	4.5981	4.5985	1.0928	1.0928
C3	2.5381	4.1127		1.4565	1.5333	2.6595	3.4910	4.6162	2.8043	2.8042	2.1509	2.1509	1.0962	1.0962	4.6225	4.6216
C4	3.8427	2.6564	1.4565		2.4984	1.2032	4.6599	3.2172	4.1617	4.1614	2.7284	2.7288	2.0922	2.0923	3.2147	3.2154
C5	1.5219	4.9126	1.5333	2.4984		3.5478	2.1710	5.1122	2.1726	2.1726	1.0936	1.0936	2.1597	2.1598	5.5552	5.4845
C6	4.9773	1.4532	2.6595	1.2032	3.5478		5.7156	2.1090	5.3185	5.3181	3.5883	3.5890	3.1979	3.1981	2.1096	2.1098
H7	1.0919	7.0566	3.4910	4.6599	2.1710	5.7156		7.1599	1.7638	1.7638	2.5033	2.5033	3.7661	3.7664	7.7027	7.6154
H8	6.6293	1.0928	4.6162	3.2172	5.1122	2.1090	7.1599		7.0481	7.0868	4.9221	4.8667	5.2157	5.1629	1.7656	1.7658
H9	1.0935	6.7386	2.8043	4.1617	2.1726	5.3185	1.7638	7.0481		1.7647	3.0750	2.5231	3.1210	2.5792	7.1826	7.3596
H10	1.0935	6.7379	2.8042	4.1614	2.1726	5.3181	1.7638	7.0868	1.7647		2.5231	3.0750	2.5788	3.1213	7.3744	7.1273
H11	2.1589	4.8298	2.1509	2.7284	1.0936	3.5883	2.5033	4.9221	3.0750	2.5231		1.7508	2.5043	3.0557	5.6421	5.2636
H12	2.1589	4.8307	2.1509	2.7288	1.0936	3.5890	2.5033	4.8667	2.5231	3.0750	1.7508		3.0557	2.5042	5.3910	5.5718
H13	2.7612	4.5981	1.0962	2.0922	2.1597	3.1979	3.7661	5.2157	3.1210	2.5788	2.5043	3.0557		1.7512	5.1555	4.8798
H14	2.7615	4.5985	1.0962	2.0923	2.1598	3.1981	3.7664	5.1629	2.5792	3.1213	3.0557	2.5042	1.7512		4.8788	5.2104
H15	6.9760	1.0928	4.6225	3.2147	5.5552	2.1096	7.7027	1.7656	7.1826	7.3744	5.6421	5.3910	5.1555	4.8788		1.7662
H16	6.9198	1.0928	4.6216	3.2154	5.4845	2.1098	7.6154	1.7658	7.3596	7.1273	5.2636	5.5718	4.8798	5.2104	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.354	C1	C5	H11	110.190
C1	C5	H12	110.189	C2	C6	C4	179.696
C3	C4	C6	178.846	C3	C5	H11	108.775
C3	C5	H12	108.779	C4	C3	C5	113.344
C4	C3	H13	109.283	C4	C3	H14	109.289
C5	C1	H7	111.256	C5	C1	H9	111.286
C5	C1	H10	111.284	C5	C3	H13	109.316
C5	C3	H14	109.319	C6	C2	H8	111.068
C6	C2	H15	111.114	C6	C2	H16	111.135
H7	C1	H9	107.621	H7	C1	H10	107.621
H8	C2	H15	107.767	H8	C2	H16	107.782
H9	C1	H10	107.582	H11	C5	H12	106.358
H13	C3	H14	106.028	H15	C2	H16	107.817

Number	Element	Mulliken
1	C	-0.333
2	C	-0.294
3	C	-0.267
4	C	-0.049
5	C	-0.265
6	C	-0.158
7	H	0.125
8	H	0.147
9	H	0.118
10	H	0.118
11	H	0.135
12	H	0.135
13	H	0.147
14	H	0.147
15	H	0.147
16	H	0.147

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: mPW1PW91/6-311G**

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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	x	y	z	Total
	-0.003	0.155	-0.000	0.155
CHELPG
AIM
ESP

<r²>	292.145
(<r²>)^1/2	17.092

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)