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	hartrees
Energy at 0K	-234.524941
Energy at 298.15K
HF Energy	-234.524941
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2991	34.93
2	A'	3145	2983	12.62
3	A'	3082	2923	29.92
4	A'	3069	2911	30.01
5	A'	3064	2907	36.50
6	A'	3053	2896	20.20
7	A'	2413	2289	0.04
8	A'	1537	1458	5.22
9	A'	1522	1444	0.81
10	A'	1510	1432	7.40
11	A'	1505	1428	1.37
12	A'	1453	1378	2.06
13	A'	1442	1368	3.29
14	A'	1418	1345	3.60
15	A'	1330	1262	10.80
16	A'	1186	1125	0.24
17	A'	1136	1077	3.39
18	A'	1070	1015	1.31
19	A'	1067	1012	0.79
20	A'	918	871	3.27
21	A'	781	741	0.18
22	A'	498	472	1.19
23	A'	345	327	0.17
24	A'	279	265	5.72
25	A'	99	94	1.54
26	A"	3144	2982	15.92
27	A"	3143	2981	63.53
28	A"	3120	2959	1.74
29	A"	3089	2930	8.11
30	A"	1535	1456	8.17
31	A"	1512	1434	6.75
32	A"	1346	1277	0.02
33	A"	1279	1213	0.14
34	A"	1140	1081	0.42
35	A"	1064	1009	1.48
36	A"	885	840	0.57
37	A"	746	707	3.01
38	A"	385	365	0.00
39	A"	235	223	0.84
40	A"	209	198	7.36
41	A"	49	46	0.35
42	A"	123i	117i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.284	-2.791	0.000
C2	-1.824	2.786	0.000
C3	0.955	-0.269	0.000
C4	0.000	0.842	0.000
C5	0.272	-1.647	0.000
C6	-0.823	1.721	0.000
H7	0.782	-3.764	0.000
H8	-2.838	2.372	0.000
H9	1.931	-2.749	0.882
H10	1.931	-2.749	-0.882
H11	-0.381	-1.719	-0.876
H12	-0.381	-1.719	0.876
H13	1.608	-0.186	-0.877
H14	1.608	-0.186	0.877
H15	-1.723	3.425	0.882
H16	-1.723	3.425	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3844	2.5440	3.8532	1.5274	4.9795	1.0945	6.6063	1.0947	1.0947	2.1657	2.1657	2.7678	2.7678	6.9613	6.9613
C2	6.3844		4.1290	2.6655	4.9034	1.4616	7.0491	1.0954	6.7461	6.7461	4.8103	4.8103	4.6237	4.6237	1.0941	1.0941
C3	2.5440	4.1290		1.4644	1.5384	2.6677	3.4995	4.6210	2.8078	2.8078	2.1575	2.1575	1.0966	1.0966	4.6465	4.6465
C4	3.8532	2.6655	1.4644		2.5038	1.2039	4.6716	3.2238	4.1714	4.1714	2.7329	2.7329	2.1004	2.1004	3.2279	3.2279
C5	1.5274	4.9034	1.5384	2.5038		3.5414	2.1773	5.0815	2.1782	2.1782	1.0948	1.0948	2.1655	2.1655	5.5213	5.5213
C6	4.9795	1.4616	2.6677	1.2039	3.5414		5.7146	2.1175	5.3235	5.3235	3.5766	3.5766	3.2115	3.2115	2.1197	2.1197
H7	1.0945	7.0491	3.4995	4.6716	2.1773	5.7146		7.1238	1.7685	1.7685	2.5105	2.5105	3.7752	3.7752	7.6637	7.6637
H8	6.6063	1.0954	4.6210	3.2238	5.0815	2.1175	7.1238		7.0527	7.0527	4.8510	4.8510	5.2036	5.2036	1.7695	1.7695
H9	1.0947	6.7461	2.8078	4.1714	2.1782	5.3235	1.7685	7.0527		1.7641	3.0818	2.5315	3.1251	2.5832	7.1741	7.3879
H10	1.0947	6.7461	2.8078	4.1714	2.1782	5.3235	1.7685	7.0527	1.7641		2.5315	3.0818	2.5832	3.1251	7.3879	7.1741
H11	2.1657	4.8103	2.1575	2.7329	1.0948	3.5766	2.5105	4.8510	3.0818	2.5315		1.7511	2.5117	3.0625	5.5989	5.3158
H12	2.1657	4.8103	2.1575	2.7329	1.0948	3.5766	2.5105	4.8510	2.5315	3.0818	1.7511		3.0625	2.5117	5.3158	5.5989
H13	2.7678	4.6237	1.0966	2.1004	2.1655	3.2115	3.7752	5.2036	3.1251	2.5832	2.5117	3.0625		1.7533	5.2182	4.9128
H14	2.7678	4.6237	1.0966	2.1004	2.1655	3.2115	3.7752	5.2036	2.5832	3.1251	3.0625	2.5117	1.7533		4.9128	5.2182
H15	6.9613	1.0941	4.6465	3.2279	5.5213	2.1197	7.6637	1.7695	7.1741	7.3879	5.5989	5.3158	5.2182	4.9128		1.7647
H16	6.9613	1.0941	4.6465	3.2279	5.5213	2.1197	7.6637	1.7695	7.3879	7.1741	5.3158	5.5989	4.9128	5.2182	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.156	C1	C5	H11	110.268
C1	C5	H12	110.268	C2	C6	C4	179.888
C3	C4	C6	177.580	C3	C5	H11	108.874
C3	C5	H12	108.874	C4	C3	C5	112.967
C4	C3	H13	109.357	C4	C3	H14	109.357
C5	C1	H7	111.213	C5	C1	H9	111.269
C5	C1	H10	111.269	C5	C3	H13	109.392
C5	C3	H14	109.392	C6	C2	H8	111.002
C6	C2	H15	111.256	C6	C2	H16	111.256
H7	C1	H9	107.771	H7	C1	H10	107.771
H8	C2	H15	107.828	H8	C2	H16	107.828
H9	C1	H10	107.362	H11	C5	H12	106.210
H13	C3	H14	106.147	H15	C2	H16	107.500

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

using model chemistry: wB97X-D/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	-0.497
2	C	-0.604
3	C	-0.409
4	C	0.066
5	C	-0.297
6	C	-0.047
7	H	0.169
8	H	0.197
9	H	0.162
10	H	0.162
11	H	0.168
12	H	0.168
13	H	0.183
14	H	0.183
15	H	0.197
16	H	0.197

	x	y	z	Total
	-0.140	-0.090	0.000	0.166
CHELPG
AIM
ESP

	x	y	z
x	9.278	-3.013	0.000
y	-3.013	11.395	0.000
z	0.000	0.000	6.865

<r²>	292.904
(<r²>)^1/2	17.114

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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