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	hartrees
Energy at 0K	-234.463587
Energy at 298.15K	-234.472743
Nuclear repulsion energy	208.415598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3388	56.86
2	A'	3034	3010	41.81
3	A'	2967	2944	62.83
4	A'	2963	2940	15.22
5	A'	2942	2920	27.85
6	A'	2936	2914	9.89
7	A'	2164	2147	5.11
8	A'	1490	1478	2.19
9	A'	1476	1465	0.39
10	A'	1465	1453	0.58
11	A'	1449	1438	0.79
12	A'	1391	1380	0.87
13	A'	1357	1346	1.35
14	A'	1325	1315	3.04
15	A'	1246	1237	11.32
16	A'	1092	1084	2.52
17	A'	1021	1014	0.16
18	A'	984	976	0.64
19	A'	924	917	0.24
20	A'	877	871	2.38
21	A'	566	562	47.25
22	A'	494	490	0.57
23	A'	370	367	0.02
24	A'	266	264	0.20
25	A'	118	117	0.03
26	A"	3030	3006	67.56
27	A"	3007	2984	35.19
28	A"	2969	2946	4.17
29	A"	2962	2939	10.98
30	A"	1479	1468	4.80
31	A"	1298	1288	0.07
32	A"	1283	1273	0.63
33	A"	1213	1204	0.12
34	A"	1107	1099	0.02
35	A"	915	908	0.29
36	A"	777	771	0.52
37	A"	724	718	2.89
38	A"	548	544	46.13
39	A"	336	334	0.87
40	A"	246	244	0.02
41	A"	113	113	0.00
42	A"	89	88	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.328	2.632	0.000
H2	2.336	3.076	0.000
H3	0.796	3.009	0.889
H4	0.796	3.009	-0.889
C5	1.393	1.090	0.000
H6	1.962	0.745	0.883
H7	1.962	0.745	-0.883
C8	0.000	0.426	0.000
H9	-0.574	0.755	0.884
H10	-0.574	0.755	-0.884
C11	0.076	-1.129	0.000
H12	0.651	-1.466	0.883
H13	0.651	-1.466	-0.883
C14	-2.340	-2.305	0.000
H15	-3.306	-2.767	0.000
C16	-1.241	-1.779	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1017	1.1027	1.1027	1.5427	2.1771	2.1771	2.5749	2.8144	2.8144	3.9637	4.2459	4.2459	6.1504	7.1151	5.1044
H2	1.1017		1.7796	1.7796	2.1984	2.5203	2.5203	3.5331	3.8259	3.8259	4.7742	4.9243	4.9243	7.1292	8.1229	6.0307
H3	1.1027	1.7796		1.7783	2.1973	2.5463	3.1023	2.8456	2.6376	3.1779	4.2933	4.4772	4.8151	6.2342	7.1401	5.2787
H4	1.1027	1.7796	1.7783		2.1973	3.1023	2.5463	2.8456	3.1779	2.6376	4.2933	4.8151	4.4772	6.2342	7.1401	5.2787
C5	1.5427	2.1984	2.1973	2.1973		1.1058	1.1058	1.5435	2.1825	2.1825	2.5809	2.8043	2.8043	5.0463	6.0798	3.8951
H6	2.1771	2.5203	2.5463	3.1023	1.1058		1.7662	2.1754	2.5364	3.0910	2.8021	2.5707	3.1188	5.3474	6.3934	4.1729
H7	2.1771	2.5203	3.1023	2.5463	1.1058	1.7662		2.1754	3.0910	2.5364	2.8021	3.1188	2.5707	5.3474	6.3934	4.1729
C8	2.5749	3.5331	2.8456	2.8456	1.5435	2.1754	2.1754		1.1040	1.1040	1.5566	2.1868	2.1868	3.5963	4.5962	2.5300
H9	2.8144	3.8259	2.6376	3.1779	2.1825	2.5364	3.0910	1.1040		1.7670	2.1803	2.5368	3.0911	3.6420	4.5444	2.7655
H10	2.8144	3.8259	3.1779	2.6376	2.1825	3.0910	2.5364	1.1040	1.7670		2.1803	3.0911	2.5368	3.6420	4.5444	2.7655
C11	3.9637	4.7742	4.2933	4.2933	2.5809	2.8021	2.8021	1.5566	2.1803	2.1803		1.1063	1.1063	2.6868	3.7580	1.4684
H12	4.2459	4.9243	4.4772	4.8151	2.8043	2.5707	3.1188	2.1868	2.5368	3.0911	1.1063		1.7656	3.2298	4.2587	2.1114
H13	4.2459	4.9243	4.8151	4.4772	2.8043	3.1188	2.5707	2.1868	3.0911	2.5368	1.1063	1.7656		3.2298	4.2587	2.1114
C14	6.1504	7.1292	6.2342	6.2342	5.0463	5.3474	5.3474	3.5963	3.6420	3.6420	2.6868	3.2298	3.2298		1.0712	1.2185
H15	7.1151	8.1229	7.1401	7.1401	6.0798	6.3934	6.3934	4.5962	4.5444	4.5444	3.7580	4.2587	4.2587	1.0712		2.2896
C16	5.1044	6.0307	5.2787	5.2787	3.8951	4.1729	4.1729	2.5300	2.7655	2.7655	1.4684	2.1114	2.1114	1.2185	2.2896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.472	C1	C5	H7	109.472
C1	C5	C8	113.092	H2	C1	H3	107.666
H2	C1	H4	107.666	H2	C1	C5	111.383
H3	C1	H4	107.473	H3	C1	C5	111.231
H4	C1	C5	111.231	C5	C8	H9	109.932
C5	C8	H10	109.932	C5	C8	C11	112.711
H6	C5	H7	105.996	H6	C5	C8	109.281
H7	C5	C8	109.281	C8	C11	H12	109.237
C8	C11	H13	109.237	C8	C11	C16	113.482
H9	C8	H10	106.315	H9	C8	C11	108.870
H10	C8	C11	108.870	C11	C16	C14	179.304
H12	C11	H13	105.864	H12	C11	C16	109.369
H13	C11	C16	109.369	H15	C14	C16	179.954

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

using model chemistry: BLYP/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	-0.286
2	H	0.089
3	H	0.093
4	H	0.093
5	C	-0.137
6	H	0.079
7	H	0.079
8	C	-0.138
9	H	0.091
10	H	0.091
11	C	-0.292
12	H	0.111
13	H	0.111
14	C	-0.447
15	H	0.113
16	C	0.350

	x	y	z	Total
	0.668	0.529	0.000	0.852
CHELPG
AIM
ESP

<r²>	271.279
(<r²>)^1/2	16.471

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

using model chemistry: BLYP/6-31G**

States and conformations

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