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	hartrees
Energy at 0K	-234.469654
Energy at 298.15K	-234.479127
HF Energy	-234.469654
Nuclear repulsion energy	210.703543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3306	65.39
2	A'	3156	2988	28.44
3	A'	3088	2924	44.82
4	A'	3076	2913	16.97
5	A'	3074	2911	8.24
6	A'	3067	2904	14.78
7	A'	2280	2159	3.47
8	A'	1541	1459	4.86
9	A'	1529	1448	1.05
10	A'	1519	1439	0.59
11	A'	1505	1425	1.17
12	A'	1442	1366	2.69
13	A'	1426	1350	1.58
14	A'	1376	1303	2.61
15	A'	1286	1218	3.28
16	A'	1145	1084	3.47
17	A'	1093	1035	0.38
18	A'	1056	1000	0.90
19	A'	971	920	0.22
20	A'	924	875	3.13
21	A'	665	629	44.92
22	A'	531	503	6.61
23	A'	390	369	0.05
24	A'	280	266	0.72
25	A'	120	113	0.05
26	A"	3153	2986	52.73
27	A"	3137	2971	25.27
28	A"	3113	2948	0.05
29	A"	3101	2937	6.03
30	A"	1529	1448	7.28
31	A"	1342	1271	0.02
32	A"	1331	1261	1.06
33	A"	1256	1189	0.06
34	A"	1149	1088	0.04
35	A"	947	897	0.49
36	A"	801	758	0.38
37	A"	743	704	2.83
38	A"	640	606	45.64
39	A"	370	351	5.45
40	A"	244	231	0.03
41	A"	120	113	0.01
42	A"	91	87	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.316	2.578	0.000
H2	2.314	3.024	0.000
H3	0.777	2.932	0.877
H4	0.777	2.932	-0.877
C5	1.397	1.048	0.000
H6	1.940	0.709	0.887
H7	1.940	0.709	-0.887
C8	0.000	0.412	0.000
H9	-0.548	0.746	0.887
H10	-0.548	0.746	-0.887
C11	0.075	-1.130	0.000
H12	0.628	-1.449	0.897
H13	0.628	-1.449	-0.897
C14	-2.331	-2.217	0.000
H15	-3.288	-2.624	0.000
C16	-1.227	-1.737	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0930	1.0887	1.0887	1.5320	2.1618	2.1618	2.5350	2.7606	2.7606	3.9103	4.1828	4.1828	6.0248	6.9470	5.0090
H2	1.0930		1.7725	1.7725	2.1781	2.5075	2.5075	3.4898	3.7644	3.7644	4.7188	4.8634	4.8634	7.0033	7.9550	5.9335
H3	1.0887	1.7725		1.7545	2.1679	2.5092	3.0675	2.7790	2.5561	3.1057	4.2138	4.3830	4.7283	6.0777	6.9395	5.1558
H4	1.0887	1.7725	1.7545		2.1679	3.0675	2.5092	2.7790	3.1057	2.5561	4.2138	4.7283	4.3830	6.0777	6.9395	5.1558
C5	1.5320	2.1781	2.1679	2.1679		1.0948	1.0948	1.5350	2.1590	2.1590	2.5479	2.7625	2.7625	4.9558	5.9525	3.8266
H6	2.1618	2.5075	2.5092	3.0675	1.0948		1.7747	2.1543	2.4892	3.0567	2.7653	2.5253	3.0919	5.2528	6.2633	4.0988
H7	2.1618	2.5075	3.0675	2.5092	1.0948	1.7747		2.1543	3.0567	2.4892	2.7653	3.0919	2.5253	5.2528	6.2633	4.0988
C8	2.5350	3.4898	2.7790	2.7790	1.5350	2.1543	2.1543		1.0948	1.0948	1.5432	2.1587	2.1587	3.5135	4.4750	2.4745
H9	2.7606	3.7644	2.5561	3.1057	2.1590	2.4892	3.0567	1.0948		1.7733	2.1662	2.4901	3.0628	3.5698	4.4325	2.7225
H10	2.7606	3.7644	3.1057	2.5561	2.1590	3.0567	2.4892	1.0948	1.7733		2.1662	3.0628	2.4901	3.5698	4.4325	2.7225
C11	3.9103	4.7188	4.2138	4.2138	2.5479	2.7653	2.7653	1.5432	2.1662	2.1662		1.1008	1.1008	2.6401	3.6798	1.4364
H12	4.1828	4.8634	4.3830	4.7283	2.7625	2.5253	3.0919	2.1587	2.4901	3.0628	1.1008		1.7934	3.1858	4.1855	2.0801
H13	4.1828	4.8634	4.7283	4.3830	2.7625	3.0919	2.5253	2.1587	3.0628	2.4901	1.1008	1.7934		3.1858	4.1855	2.0801
C14	6.0248	7.0033	6.0777	6.0777	4.9558	5.2528	5.2528	3.5135	3.5698	3.5698	2.6401	3.1858	3.1858		1.0398	1.2040
H15	6.9470	7.9550	6.9395	6.9395	5.9525	6.2633	6.2633	4.4750	4.4325	4.4325	3.6798	4.1855	4.1855	1.0398		2.2438
C16	5.0090	5.9335	5.1558	5.1558	3.8266	4.0988	4.0988	2.4745	2.7225	2.7225	1.4364	2.0801	2.0801	1.2040	2.2438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.645	C1	C5	H7	109.645
C1	C5	C8	111.497	H2	C1	H3	108.668
H2	C1	H4	108.668	H2	C1	C5	111.040
H3	C1	H4	107.376	H3	C1	C5	110.492
H4	C1	C5	110.492	C5	C8	H9	109.220
C5	C8	H10	109.220	C5	C8	C11	111.730
H6	C5	H7	108.286	H6	C5	C8	108.852
H7	C5	C8	108.852	C8	C11	H12	108.296
C8	C11	H13	108.296	C8	C11	C16	112.245
H9	C8	H10	108.164	H9	C8	C11	109.218
H10	C8	C11	109.218	C11	C16	C14	178.467
H12	C11	H13	109.090	H12	C11	C16	109.428
H13	C11	C16	109.428	H15	C14	C16	179.538

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: M06-2X/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	-0.480
2	H	0.163
3	H	0.159
4	H	0.159
5	C	-0.290
6	H	0.151
7	H	0.151
8	C	-0.290
9	H	0.163
10	H	0.163
11	C	-0.389
12	H	0.186
13	H	0.186
14	C	-0.567
15	H	0.220
16	C	0.314

	x	y	z	Total
	0.591	0.490	0.000	0.768
CHELPG
AIM
ESP

	x	y	z
x	10.428	2.423	0.000
y	2.423	9.167	0.000
z	0.000	0.000	6.746

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)