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	hartrees
Energy at 0K	-234.303613
Energy at 298.15K	-234.312484
HF Energy	-234.047265
Nuclear repulsion energy	205.993383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2993	35.24
2	A'	3142	2982	13.95
3	A'	3086	2929	29.78
4	A'	3074	2918	18.51
5	A'	3073	2917	42.91
6	A'	3052	2897	22.27
7	A'	2343	2224	0.02
8	A'	1558	1479	3.84
9	A'	1543	1465	0.43
10	A'	1532	1454	5.80
11	A'	1529	1451	1.24
12	A'	1462	1388	7.01
13	A'	1461	1387	0.34
14	A'	1423	1351	2.85
15	A'	1337	1269	15.56
16	A'	1186	1126	0.47
17	A'	1137	1079	2.43
18	A'	1077	1023	0.90
19	A'	1066	1012	0.93
20	A'	914	868	2.72
21	A'	774	735	0.21
22	A'	466	442	1.79
23	A'	332	316	0.02
24	A'	262	249	4.86
25	A'	100	95	1.30
26	A"	3148	2988	63.66
27	A"	3141	2982	13.61
28	A"	3123	2964	5.45
29	A"	3085	2928	9.53
30	A"	1551	1472	6.51
31	A"	1532	1454	5.34
32	A"	1354	1285	0.01
33	A"	1291	1226	0.16
34	A"	1151	1092	0.35
35	A"	1077	1023	1.08
36	A"	894	849	0.46
37	A"	759	721	2.38
38	A"	332	316	0.01
39	A"	250	238	0.04
40	A"	218	207	7.20
41	A"	85	81	0.29
42	A"	37	35	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.237	-2.826	0.000
C2	-1.758	2.852	0.000
C3	0.943	-0.296	0.000
C4	0.000	0.830	0.000
C5	0.242	-1.665	0.000
C6	-0.798	1.744	0.000
H7	0.718	-3.789	0.000
H8	-2.786	2.480	0.000
H9	1.881	-2.794	0.883
H10	1.881	-2.794	-0.883
H11	-0.411	-1.729	-0.876
H12	-0.411	-1.729	0.876
H13	1.596	-0.224	-0.877
H14	1.596	-0.224	0.877
H15	-1.630	3.484	0.883
H16	-1.630	3.484	-0.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4190	2.5468	3.8591	1.5292	5.0026	1.0936	6.6587	1.0941	1.0941	2.1648	2.1648	2.7695	2.7695	6.9867	6.9867
C2	6.4190		4.1479	2.6793	4.9392	1.4656	7.0868	1.0938	6.7747	6.7747	4.8542	4.8542	4.6342	4.6342	1.0933	1.0933
C3	2.5468	4.1479		1.4688	1.5378	2.6824	3.4998	4.6495	2.8105	2.8105	2.1575	2.1575	1.0958	1.0958	4.6574	4.6574
C4	3.8591	2.6793	1.4688		2.5059	1.2138	4.6737	3.2384	4.1773	4.1773	2.7354	2.7354	2.1039	2.1039	3.2376	3.2376
C5	1.5292	4.9392	1.5378	2.5059		3.5638	2.1767	5.1330	2.1780	2.1780	1.0946	1.0946	2.1631	2.1631	5.5490	5.5490
C6	5.0026	1.4656	2.6824	1.2138	3.5638		5.7367	2.1201	5.3435	5.3435	3.6027	3.6027	3.2208	3.2208	2.1210	2.1210
H7	1.0936	7.0868	3.4998	4.6737	2.1767	5.7367		7.1815	1.7675	1.7675	2.5070	2.5070	3.7748	3.7748	7.6930	7.6930
H8	6.6587	1.0938	4.6495	3.2384	5.1330	2.1201	7.1815		7.0980	7.0980	4.9116	4.9116	5.2234	5.2234	1.7675	1.7675
H9	1.0941	6.7747	2.8105	4.1773	2.1780	5.3435	1.7675	7.0980		1.7666	3.0798	2.5277	3.1284	2.5859	7.1932	7.4068
H10	1.0941	6.7747	2.8105	4.1773	2.1780	5.3435	1.7675	7.0980	1.7666		2.5277	3.0798	2.5859	3.1284	7.4068	7.1932
H11	2.1648	4.8542	2.1575	2.7354	1.0946	3.6027	2.5070	4.9116	3.0798	2.5277		1.7527	2.5084	3.0607	5.6350	5.3534
H12	2.1648	4.8542	2.1575	2.7354	1.0946	3.6027	2.5070	4.9116	2.5277	3.0798	1.7527		3.0607	2.5084	5.3534	5.6350
H13	2.7695	4.6342	1.0958	2.1039	2.1631	3.2208	3.7748	5.2234	3.1284	2.5859	2.5084	3.0607		1.7547	5.2204	4.9148
H14	2.7695	4.6342	1.0958	2.1039	2.1631	3.2208	3.7748	5.2234	2.5859	3.1284	3.0607	2.5084	1.7547		4.9148	5.2204
H15	6.9867	1.0933	4.6574	3.2376	5.5490	2.1210	7.6930	1.7675	7.1932	7.4068	5.6350	5.3534	5.2204	4.9148		1.7655
H16	6.9867	1.0933	4.6574	3.2376	5.5490	2.1210	7.6930	1.7675	7.4068	7.1932	5.3534	5.6350	4.9148	5.2204	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.276	C1	C5	H11	110.084
C1	C5	H12	110.084	C2	C6	C4	179.804
C3	C4	C6	178.858	C3	C5	H11	108.919
C3	C5	H12	108.919	C4	C3	C5	112.893
C4	C3	H13	109.384	C4	C3	H14	109.384
C5	C1	H7	111.090	C5	C1	H9	111.165
C5	C1	H10	111.165	C5	C3	H13	109.291
C5	C3	H14	109.291	C6	C2	H8	111.036
C6	C2	H15	111.136	C6	C2	H16	111.136
H7	C1	H9	107.789	H7	C1	H10	107.789
H8	C2	H15	107.839	H8	C2	H16	107.839
H9	C1	H10	107.679	H11	C5	H12	106.372
H13	C3	H14	106.389	H15	C2	H16	107.696

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

using model chemistry: B2PLYP/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	-0.463
2	C	-0.548
3	C	-0.369
4	C	0.041
5	C	-0.273
6	C	-0.059
7	H	0.157
8	H	0.185
9	H	0.150
10	H	0.150
11	H	0.156
12	H	0.156
13	H	0.173
14	H	0.173
15	H	0.185
16	H	0.185

	x	y	z
x	9.075	-2.944	0.000
y	-2.944	11.370	0.000
z	0.000	0.000	6.781

<r²>	294.802
(<r²>)^1/2	17.170

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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