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	hartrees
Energy at 0K	-233.203668
Energy at 298.15K	-233.212564
Nuclear repulsion energy	206.593364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3019	24.43
2	A	3047	2985	8.60
3	A	2989	2929	28.59
4	A	2977	2916	19.66
5	A	2969	2909	34.91
6	A	2940	2880	26.97
7	A	2352	2304	0.08
8	A	1488	1458	12.90
9	A	1475	1445	2.85
10	A	1461	1431	12.53
11	A	1456	1426	0.79
12	A	1406	1377	0.23
13	A	1397	1369	12.27
14	A	1353	1325	2.28
15	A	1291	1265	2.25
16	A	1211	1186	2.17
17	A	1114	1091	9.68
18	A	1086	1063	0.17
19	A	1043	1022	5.50
20	A	911	892	6.61
21	A	785	769	0.64
22	A	494	484	1.37
23	A	340	333	0.51
24	A	278	273	6.51
25	A	99	97	1.87
26	A	3065	3003	45.16
27	A	3047	2985	8.74
28	A	3033	2971	5.12
29	A	2975	2914	9.24
30	A	1479	1449	14.22
31	A	1461	1431	11.60
32	A	1289	1263	0.10
33	A	1234	1209	0.19
34	A	1107	1085	2.67
35	A	1043	1021	5.50
36	A	871	853	0.87
37	A	750	734	6.77
38	A	384	376	0.01
39	A	245	240	0.17
40	A	220	216	9.66
41	A	81	80	0.43
42	A	17	17	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.267	-2.782	0.000
C2	-1.779	2.806	0.000
C3	0.933	-0.284	0.000
C4	0.000	0.822	0.000
C5	0.255	-1.656	0.000
C6	-0.820	1.727	0.000
H7	0.780	-3.772	0.000
H8	-2.820	2.430	0.000
H9	1.921	-2.730	0.891
H10	1.921	-2.730	-0.891
H11	-0.407	-1.726	-0.885
H12	-0.407	-1.726	0.885
H13	1.606	-0.224	-0.883
H14	1.606	-0.224	0.883
H15	-1.671	3.455	0.889
H16	-1.671	3.455	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3645	2.5203	3.8212	1.5146	4.9689	1.1034	6.6238	1.1062	1.1062	2.1680	2.1680	2.7271	2.7271	6.9516	6.9516
C2	6.3645		4.1117	2.6643	4.9033	1.4437	7.0582	1.1059	6.7172	6.7172	4.8169	4.8169	4.6280	4.6280	1.1059	1.1059
C3	2.5203	4.1117		1.4479	1.5299	2.6681	3.4913	4.6318	2.7834	2.7834	2.1579	2.1579	1.1111	1.1111	4.6426	4.6426
C4	3.8212	2.6643	1.4479		2.4913	1.2206	4.6605	3.2457	4.1352	4.1352	2.7282	2.7282	2.1103	2.1103	3.2420	3.2420
C5	1.5146	4.9033	1.5299	2.4913		3.5494	2.1807	5.1136	2.1728	2.1728	1.1070	1.1070	2.1568	2.1568	5.5332	5.5332
C6	4.9689	1.4437	2.6681	1.2206	3.5494		5.7272	2.1200	5.3069	5.3069	3.5885	3.5885	3.2357	3.2357	2.1213	2.1213
H7	1.1034	7.0582	3.4913	4.6605	2.1807	5.7272		7.1713	1.7840	1.7840	2.5253	2.5253	3.7482	3.7482	7.6828	7.6828
H8	6.6238	1.1059	4.6318	3.2457	5.1136	2.1200	7.1713		7.0630	7.0630	4.8867	4.8867	5.2355	5.2355	1.7771	1.7771
H9	1.1062	6.7172	2.7834	4.1352	2.1728	5.3069	1.7840	7.0630		1.7822	3.0945	2.5343	3.0855	2.5249	7.1515	7.3697
H10	1.1062	6.7172	2.7834	4.1352	2.1728	5.3069	1.7840	7.0630	1.7822		2.5343	3.0945	2.5249	3.0855	7.3697	7.1515
H11	2.1680	4.8169	2.1579	2.7282	1.1070	3.5885	2.5253	4.8867	3.0945	2.5343		1.7693	2.5110	3.0705	5.6200	5.3328
H12	2.1680	4.8169	2.1579	2.7282	1.1070	3.5885	2.5253	4.8867	2.5343	3.0945	1.7693		3.0705	2.5110	5.3328	5.6200
H13	2.7271	4.6280	1.1111	2.1103	2.1568	3.2357	3.7482	5.2355	3.0855	2.5249	2.5110	3.0705		1.7650	5.2356	4.9268
H14	2.7271	4.6280	1.1111	2.1103	2.1568	3.2357	3.7482	5.2355	2.5249	3.0855	3.0705	2.5110	1.7650		4.9268	5.2356
H15	6.9516	1.1059	4.6426	3.2420	5.5332	2.1213	7.6828	1.7771	7.1515	7.3697	5.6200	5.3328	5.2356	4.9268		1.7777
H16	6.9516	1.1059	4.6426	3.2420	5.5332	2.1213	7.6828	1.7771	7.3697	7.1515	5.3328	5.6200	4.9268	5.2356	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.749	C1	C5	H11	110.621
C1	C5	H12	110.621	C2	C6	C4	179.487
C3	C4	C6	177.964	C3	C5	H11	108.783
C3	C5	H12	108.783	C4	C3	C5	113.543
C4	C3	H13	110.420	C4	C3	H14	110.420
C5	C1	H7	111.850	C5	C1	H9	111.046
C5	C1	H10	111.046	C5	C3	H13	108.463
C5	C3	H14	108.463	C6	C2	H8	111.825
C6	C2	H15	111.928	C6	C2	H16	111.928
H7	C1	H9	107.683	H7	C1	H10	107.683
H8	C2	H15	106.928	H8	C2	H16	106.928
H9	C1	H10	107.331	H11	C5	H12	106.098
H13	C3	H14	105.165	H15	C2	H16	106.974

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

using model chemistry: LSDA/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	-0.494
2	C	-0.582
3	C	-0.382
4	C	0.039
5	C	-0.303
6	C	-0.081
7	H	0.167
8	H	0.200
9	H	0.163
10	H	0.163
11	H	0.171
12	H	0.171
13	H	0.184
14	H	0.184
15	H	0.200
16	H	0.200

	x	y	z	Total
	-0.164	-0.040	0.000	0.169
CHELPG
AIM
ESP

	x	y	z
x	9.620	-3.378	0.000
y	-3.378	11.905	0.000
z	0.000	0.000	6.903

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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