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	hartrees
Energy at 0K	-234.697396
Energy at 298.15K	-234.706348
HF Energy	-234.697396
Nuclear repulsion energy	206.625609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2986	36.92
2	A'	3074	2972	11.34
3	A'	3033	2932	33.40
4	A'	3022	2921	0.64
5	A'	3021	2921	63.51
6	A'	3003	2903	19.43
7	A'	2356	2277	0.01
8	A'	1511	1461	5.93
9	A'	1495	1446	0.69
10	A'	1482	1432	6.89
11	A'	1479	1429	1.51
12	A'	1419	1372	3.65
13	A'	1416	1369	1.63
14	A'	1384	1338	1.24
15	A'	1313	1269	10.53
16	A'	1162	1124	0.38
17	A'	1111	1074	1.86
18	A'	1057	1022	0.37
19	A'	1036	1002	1.12
20	A'	893	863	2.96
21	A'	767	741	0.20
22	A'	497	480	1.14
23	A'	340	329	0.45
24	A'	280	270	6.52
25	A'	101	97	1.89
26	A"	3084	2982	64.76
27	A"	3074	2972	11.62
28	A"	3058	2956	2.06
29	A"	3024	2923	6.53
30	A"	1501	1451	6.96
31	A"	1481	1432	6.59
32	A"	1326	1282	0.02
33	A"	1263	1221	0.07
34	A"	1127	1089	0.04
35	A"	1057	1022	0.47
36	A"	877	848	0.48
37	A"	746	721	2.39
38	A"	400	387	0.00
39	A"	238	230	0.06
40	A"	217	210	9.52
41	A"	82	79	0.34
42	A"	21	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.223	-2.827	0.000
C2	-1.734	2.852	0.000
C3	0.931	-0.296	0.000
C4	0.000	0.833	0.000
C5	0.231	-1.664	0.000
C6	-0.785	1.743	0.000
H7	0.705	-3.787	0.000
H8	-2.761	2.485	0.000
H9	1.867	-2.798	0.881
H10	1.867	-2.798	-0.881
H11	-0.419	-1.728	-0.874
H12	-0.419	-1.728	0.874
H13	1.583	-0.221	-0.875
H14	1.583	-0.221	0.875
H15	-1.601	3.479	0.882
H16	-1.601	3.479	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4023	2.5483	3.8587	1.5284	4.9914	1.0905	6.6406	1.0916	1.0916	2.1609	2.1609	2.7725	2.7725	6.9659	6.9659
C2	6.4023		4.1241	2.6613	4.9249	1.4595	7.0721	1.0909	6.7571	6.7571	4.8441	4.8441	4.6054	4.6054	1.0908	1.0908
C3	2.5483	4.1241		1.4630	1.5377	2.6646	3.4985	4.6229	2.8130	2.8130	2.1543	2.1543	1.0935	1.0935	4.6304	4.6304
C4	3.8587	2.6613	1.4630		2.5077	1.2017	4.6728	3.2183	4.1764	4.1764	2.7382	2.7382	2.0934	2.0934	3.2165	3.2165
C5	1.5284	4.9249	1.5377	2.5077		3.5552	2.1746	5.1162	2.1766	2.1766	1.0914	1.0914	2.1627	2.1627	5.5310	5.5310
C6	4.9914	1.4595	2.6646	1.2017	3.5552		5.7265	2.1114	5.3315	5.3315	3.5976	3.5976	3.1984	3.1984	2.1119	2.1119
H7	1.0905	7.0721	3.4985	4.6728	2.1746	5.7265		7.1662	1.7618	1.7618	2.5032	2.5032	3.7750	3.7750	7.6740	7.6740
H8	6.6406	1.0909	4.6229	3.2183	5.1162	2.1114	7.1662		7.0789	7.0789	4.8992	4.8992	5.1929	5.1929	1.7645	1.7645
H9	1.0916	6.7571	2.8130	4.1764	2.1766	5.3315	1.7618	7.0789		1.7619	3.0744	2.5243	3.1311	2.5924	7.1715	7.3850
H10	1.0916	6.7571	2.8130	4.1764	2.1766	5.3315	1.7618	7.0789	1.7619		2.5243	3.0744	2.5924	3.1311	7.3850	7.1715
H11	2.1609	4.8441	2.1543	2.7382	1.0914	3.5976	2.5032	4.8992	3.0744	2.5243		1.7482	2.5062	3.0562	5.6212	5.3398
H12	2.1609	4.8441	2.1543	2.7382	1.0914	3.5976	2.5032	4.8992	2.5243	3.0744	1.7482		3.0562	2.5062	5.3398	5.6212
H13	2.7725	4.6054	1.0935	2.0934	2.1627	3.1984	3.7750	5.1929	3.1311	2.5924	2.5062	3.0562		1.7498	5.1883	4.8817
H14	2.7725	4.6054	1.0935	2.0934	2.1627	3.1984	3.7750	5.1929	2.5924	3.1311	3.0562	2.5062	1.7498		4.8817	5.1883
H15	6.9659	1.0908	4.6304	3.2165	5.5310	2.1119	7.6740	1.7645	7.1715	7.3850	5.6212	5.3398	5.1883	4.8817		1.7640
H16	6.9659	1.0908	4.6304	3.2165	5.5310	2.1119	7.6740	1.7645	7.3850	7.1715	5.3398	5.6212	4.8817	5.1883	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.426	C1	C5	H11	110.023
C1	C5	H12	110.023	C2	C6	C4	179.762
C3	C4	C6	178.755	C3	C5	H11	108.869
C3	C5	H12	108.869	C4	C3	C5	113.354
C4	C3	H13	109.083	C4	C3	H14	109.083
C5	C1	H7	111.165	C5	C1	H9	111.258
C5	C1	H10	111.258	C5	C3	H13	109.398
C5	C3	H14	109.398	C6	C2	H8	110.936
C6	C2	H15	110.980	C6	C2	H16	110.980
H7	C1	H9	107.684	H7	C1	H10	107.684
H8	C2	H15	107.949	H8	C2	H16	107.949
H9	C1	H10	107.612	H11	C5	H12	106.443
H13	C3	H14	106.281	H15	C2	H16	107.911

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.308
2	C	-0.326
3	C	-0.219
4	C	-0.059
5	C	-0.135
6	C	0.039
7	H	0.102
8	H	0.114
9	H	0.091
10	H	0.091
11	H	0.093
12	H	0.093
13	H	0.099
14	H	0.099
15	H	0.113
16	H	0.113

	x	y	z	Total
	-0.132	-0.078	0.000	0.154
CHELPG
AIM
ESP

	x	y	z
x	10.595	-3.148	-0.001
y	-3.148	13.494	0.000
z	-0.001	0.000	8.050

<r²>	293.866
(<r²>)^1/2	17.143

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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