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	hartrees
Energy at 0K	-233.179079
Energy at 298.15K	-233.188681
Nuclear repulsion energy	210.443671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3360	60.29
2	A'	3141	3005	29.44
3	A'	3079	2945	33.15
4	A'	3063	2930	20.52
5	A'	3055	2923	3.49
6	A'	3054	2922	16.37
7	A'	2255	2157	3.68
8	A'	1565	1497	8.64
9	A'	1549	1482	5.66
10	A'	1539	1472	0.33
11	A'	1524	1458	2.16
12	A'	1458	1395	7.68
13	A'	1393	1332	0.40
14	A'	1376	1316	4.17
15	A'	1311	1254	1.27
16	A'	1143	1093	10.00
17	A'	1061	1015	0.36
18	A'	1020	976	0.64
19	A'	952	911	0.04
20	A'	914	875	5.08
21	A'	741	709	48.36
22	A'	535	512	12.02
23	A'	386	369	0.08
24	A'	277	265	1.49
25	A'	122	117	0.12
26	A"	3141	3005	63.59
27	A"	3129	2993	2.50
28	A"	3093	2959	0.05
29	A"	3086	2952	5.14
30	A"	1563	1495	10.68
31	A"	1362	1303	0.00
32	A"	1352	1294	1.23
33	A"	1279	1224	0.42
34	A"	1166	1116	0.04
35	A"	965	923	1.51
36	A"	811	776	0.42
37	A"	748	716	6.74
38	A"	736	704	51.36
39	A"	371	355	9.96
40	A"	253	242	0.06
41	A"	116	111	0.00
42	A"	91	87	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.288	2.604	0.000
H2	2.279	3.066	0.000
H3	0.747	2.951	0.886
H4	0.747	2.951	-0.886
C5	1.388	1.071	0.000
H6	1.946	0.736	0.883
H7	1.946	0.736	-0.883
C8	0.000	0.417	0.000
H9	-0.561	0.739	0.884
H10	-0.561	0.739	-0.884
C11	0.096	-1.126	0.000
H12	0.659	-1.451	0.884
H13	0.659	-1.451	-0.884
C14	-2.316	-2.260	0.000
H15	-3.281	-2.702	0.000
C16	-1.220	-1.758	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0937	1.0947	1.0947	1.5356	2.1678	2.1678	2.5375	2.7707	2.7707	3.9153	4.1971	4.1971	6.0538	7.0017	5.0317
H2	1.0937		1.7736	1.7736	2.1843	2.5133	2.5133	3.4942	3.7765	3.7765	4.7260	4.8790	4.8790	7.0346	8.0113	5.9597
H3	1.0947	1.7736		1.7724	2.1746	2.5179	3.0775	2.7862	2.5697	3.1203	4.2224	4.4026	4.7452	6.1096	6.9975	5.1801
H4	1.0947	1.7736	1.7724		2.1746	3.0775	2.5179	2.7862	3.1203	2.5697	4.2224	4.7452	4.4026	6.1096	6.9975	5.1801
C5	1.5356	2.1843	2.1746	2.1746		1.0969	1.0969	1.5348	2.1662	2.1662	2.5490	2.7703	2.7703	4.9824	6.0033	3.8486
H6	2.1678	2.5133	2.5179	3.0775	1.0969		1.7667	2.1607	2.5071	3.0672	2.7695	2.5375	3.0924	5.2845	6.3184	4.1265
H7	2.1678	2.5133	3.0775	2.5179	1.0969	1.7667		2.1607	3.0672	2.5071	2.7695	3.0924	2.5375	5.2845	6.3184	4.1265
C8	2.5375	3.4942	2.7862	2.7862	1.5348	2.1607	2.1607		1.0952	1.0952	1.5461	2.1694	2.1694	3.5404	4.5270	2.4945
H9	2.7707	3.7765	2.5697	3.1203	2.1662	2.5071	3.0672	1.0952		1.7674	2.1660	2.5073	3.0678	3.5858	4.4743	2.7301
H10	2.7707	3.7765	3.1203	2.5697	2.1662	3.0672	2.5071	1.0952	1.7674		2.1660	3.0678	2.5073	3.5858	4.4743	2.7301
C11	3.9153	4.7260	4.2224	4.2224	2.5490	2.7695	2.7695	1.5461	2.1660	2.1660		1.0975	1.0975	2.6657	3.7267	1.4603
H12	4.1971	4.8790	4.4026	4.7452	2.7703	2.5375	3.0924	2.1694	2.5073	3.0678	1.0975		1.7681	3.2079	4.2277	2.0997
H13	4.1971	4.8790	4.7452	4.4026	2.7703	3.0924	2.5375	2.1694	3.0678	2.5073	1.0975	1.7681		3.2079	4.2277	2.0997
C14	6.0538	7.0346	6.1096	6.1096	4.9824	5.2845	5.2845	3.5404	3.5858	3.5858	2.6657	3.2079	3.2079		1.0611	1.2055
H15	7.0017	8.0113	6.9975	6.9975	6.0033	6.3184	6.3184	4.5270	4.4743	4.4743	3.7267	4.2277	4.2277	1.0611		2.2666
C16	5.0317	5.9597	5.1801	5.1801	3.8486	4.1265	4.1265	2.4945	2.7301	2.7301	1.4603	2.0997	2.0997	1.2055	2.2666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.747	C1	C5	H7	109.747
C1	C5	C8	111.474	H2	C1	H3	108.281
H2	C1	H4	108.281	H2	C1	C5	111.243
H3	C1	H4	108.108	H3	C1	C5	110.415
H4	C1	C5	110.415	C5	C8	H9	109.772
C5	C8	H10	109.772	C5	C8	C11	111.658
H6	C5	H7	107.282	H6	C5	C8	109.247
H7	C5	C8	109.247	C8	C11	H12	109.117
C8	C11	H13	109.117	C8	C11	C16	112.107
H9	C8	H10	107.583	H9	C8	C11	108.980
H10	C8	C11	108.980	C11	C16	C14	178.931
H12	C11	H13	107.315	H12	C11	C16	109.532
H13	C11	C16	109.532	H15	C14	C16	179.982

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

using model chemistry: B1B95/3-21G

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	-0.601
2	H	0.207
3	H	0.206
4	H	0.206
5	C	-0.430
6	H	0.208
7	H	0.208
8	C	-0.383
9	H	0.221
10	H	0.221
11	C	-0.544
12	H	0.247
13	H	0.247
14	C	-0.392
15	H	0.260
16	C	0.119

	x	y	z	Total
	0.649	0.562	0.000	0.858
CHELPG
AIM
ESP

	x	y	z
x	10.060	2.508	0.000
y	2.508	8.634	0.000
z	0.000	0.000	6.209

<r²>	264.662
(<r²>)^1/2	16.268

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

using model chemistry: B1B95/3-21G

States and conformations

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