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	hartrees
Energy at 0K	-234.615820
Energy at 298.15K	-234.625213
Nuclear repulsion energy	210.297650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3386	65.90
2	A'	3103	2995	36.01
3	A'	3035	2929	56.13
4	A'	3030	2924	15.10
5	A'	3014	2908	23.41
6	A'	3011	2906	5.42
7	A'	2238	2160	4.53
8	A'	1513	1460	3.28
9	A'	1498	1446	0.55
10	A'	1487	1435	0.58
11	A'	1474	1422	1.03
12	A'	1415	1365	1.20
13	A'	1392	1343	1.08
14	A'	1358	1310	2.63
15	A'	1276	1231	9.09
16	A'	1123	1084	2.09
17	A'	1062	1025	0.21
18	A'	1022	987	0.78
19	A'	949	916	0.23
20	A'	904	872	1.98
21	A'	633	611	43.52
22	A'	517	498	4.15
23	A'	382	368	0.02
24	A'	273	263	0.53
25	A'	120	116	0.03
26	A"	3098	2990	60.32
27	A"	3077	2970	28.51
28	A"	3042	2935	0.00
29	A"	3037	2931	9.49
30	A"	1501	1449	5.23
31	A"	1327	1281	0.07
32	A"	1312	1266	0.45
33	A"	1242	1198	0.04
34	A"	1133	1093	0.11
35	A"	934	901	0.16
36	A"	792	765	0.61
37	A"	736	710	2.50
38	A"	614	593	44.53
39	A"	351	339	3.03
40	A"	250	241	0.03
41	A"	117	113	0.01
42	A"	91	88	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	2.611	0.000
H2	2.302	3.059	0.000
H3	0.772	2.980	0.884
H4	0.772	2.980	-0.884
C5	1.380	1.081	0.000
H6	1.946	0.741	0.877
H7	1.946	0.741	-0.877
C8	0.000	0.417	0.000
H9	-0.572	0.742	0.877
H10	-0.572	0.742	-0.877
C11	0.083	-1.123	0.000
H12	0.654	-1.457	0.876
H13	0.654	-1.457	-0.876
C14	-2.315	-2.275	0.000
H15	-3.272	-2.733	0.000
C16	-1.224	-1.768	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0944	1.0956	1.0956	1.5310	2.1622	2.1622	2.5522	2.7893	2.7893	3.9282	4.2115	4.2115	6.0797	7.0353	5.0563
H2	1.0944		1.7686	1.7686	2.1827	2.5039	2.5039	3.5049	3.7948	3.7948	4.7348	4.8871	4.8871	7.0548	8.0390	5.9785
H3	1.0956	1.7686		1.7671	2.1806	2.5280	3.0807	2.8193	2.6107	3.1490	4.2536	4.4390	4.7752	6.1584	7.0554	5.2264
H4	1.0956	1.7686	1.7671		2.1806	3.0807	2.5280	2.8193	3.1490	2.6107	4.2536	4.7752	4.4390	6.1584	7.0554	5.2264
C5	1.5310	2.1827	2.1806	2.1806		1.0982	1.0982	1.5312	2.1662	2.1662	2.5574	2.7818	2.7818	4.9910	6.0155	3.8600
H6	2.1622	2.5039	2.5280	3.0807	1.0982		1.7542	2.1592	2.5181	3.0689	2.7779	2.5500	3.0947	5.2934	6.3301	4.1375
H7	2.1622	2.5039	3.0807	2.5280	1.0982	1.7542		2.1592	3.0689	2.5181	2.7779	3.0947	2.5500	5.2934	6.3301	4.1375
C8	2.5522	3.5049	2.8193	2.8193	1.5312	2.1592	2.1592		1.0966	1.0966	1.5421	2.1698	2.1698	3.5499	4.5417	2.5046
H9	2.7893	3.7948	2.6107	3.1490	2.1662	2.5181	3.0689	1.0966		1.7545	2.1628	2.5181	3.0686	3.5929	4.4875	2.7381
H10	2.7893	3.7948	3.1490	2.6107	2.1662	3.0689	2.5181	1.0966	1.7545		2.1628	3.0686	2.5181	3.5929	4.4875	2.7381
C11	3.9282	4.7348	4.2536	4.2536	2.5574	2.7779	2.7779	1.5421	2.1628	2.1628		1.0982	1.0982	2.6598	3.7214	1.4578
H12	4.2115	4.8871	4.4390	4.7752	2.7818	2.5500	3.0947	2.1698	2.5181	3.0686	1.0982		1.7530	3.2016	4.2204	2.0961
H13	4.2115	4.8871	4.7752	4.4390	2.7818	3.0947	2.5500	2.1698	3.0686	2.5181	1.0982	1.7530		3.2016	4.2204	2.0961
C14	6.0797	7.0548	6.1584	6.1584	4.9910	5.2934	5.2934	3.5499	3.5929	3.5929	2.6598	3.2016	3.2016		1.0616	1.2022
H15	7.0353	8.0390	7.0554	7.0554	6.0155	6.3301	6.3301	4.5417	4.4875	4.4875	3.7214	4.2204	4.2204	1.0616		2.2637
C16	5.0563	5.9785	5.2264	5.2264	3.8600	4.1375	4.1375	2.5046	2.7381	2.7381	1.4578	2.0961	2.0961	1.2022	2.2637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.551	C1	C5	H7	109.551
C1	C5	C8	112.909	H2	C1	H3	107.721
H2	C1	H4	107.721	H2	C1	C5	111.400
H3	C1	H4	107.502	H3	C1	C5	111.156
H4	C1	C5	111.156	C5	C8	H9	109.939
C5	C8	H10	109.939	C5	C8	C11	112.637
H6	C5	H7	105.999	H6	C5	C8	109.298
H7	C5	C8	109.298	C8	C11	H12	109.377
C8	C11	H13	109.377	C8	C11	C16	113.177
H9	C8	H10	106.257	H9	C8	C11	108.930
H10	C8	C11	108.930	C11	C16	C14	178.667
H12	C11	H13	105.894	H12	C11	C16	109.378
H13	C11	C16	109.378	H15	C14	C16	179.371

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.385
2	H	0.113
3	H	0.116
4	H	0.116
5	C	-0.162
6	H	0.096
7	H	0.096
8	C	-0.153
9	H	0.108
10	H	0.108
11	C	-0.352
12	H	0.128
13	H	0.128
14	C	-0.439
15	H	0.192
16	C	0.292

	x	y	z	Total
	0.659	0.514	0.000	0.835
CHELPG
AIM
ESP

	x	y	z
x	10.892	2.549	0.000
y	2.549	9.903	0.000
z	0.000	0.000	7.130

<r²>	266.247
(<r²>)^1/2	16.317

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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