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	hartrees
Energy at 0K	-234.505330
Energy at 298.15K	-234.514720
Nuclear repulsion energy	210.290492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3350	57.34
2	A'	3132	2996	36.70
3	A'	3059	2927	52.52
4	A'	3052	2920	20.26
5	A'	3037	2905	30.82
6	A'	3035	2904	1.81
7	A'	2244	2147	5.70
8	A'	1535	1469	5.66
9	A'	1522	1456	1.13
10	A'	1513	1448	0.60
11	A'	1498	1433	1.21
12	A'	1437	1375	2.74
13	A'	1414	1353	1.42
14	A'	1371	1312	2.74
15	A'	1284	1228	4.60
16	A'	1136	1087	3.81
17	A'	1080	1034	0.27
18	A'	1043	997	0.92
19	A'	964	922	0.16
20	A'	916	877	3.32
21	A'	619	592	51.90
22	A'	520	498	3.46
23	A'	384	367	0.03
24	A'	276	264	0.51
25	A'	121	115	0.03
26	A"	3127	2992	60.67
27	A"	3107	2973	30.60
28	A"	3072	2939	0.00
29	A"	3067	2934	10.70
30	A"	1527	1460	7.65
31	A"	1341	1283	0.04
32	A"	1327	1269	0.89
33	A"	1252	1198	0.17
34	A"	1144	1094	0.01
35	A"	942	902	0.51
36	A"	798	764	0.55
37	A"	740	708	3.91
38	A"	606	579	52.32
39	A"	359	344	3.06
40	A"	252	241	0.03
41	A"	116	111	0.00
42	A"	92	88	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	2.607	0.000
H2	2.304	3.055	0.000
H3	0.772	2.978	0.885
H4	0.772	2.978	-0.885
C5	1.377	1.082	0.000
H6	1.944	0.741	0.878
H7	1.944	0.741	-0.878
C8	0.000	0.421	0.000
H9	-0.572	0.747	0.879
H10	-0.572	0.747	-0.879
C11	0.084	-1.115	0.000
H12	0.655	-1.450	0.878
H13	0.655	-1.450	-0.878
C14	-2.313	-2.287	0.000
H15	-3.275	-2.750	0.000
C16	-1.224	-1.764	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0957	1.0967	1.0967	1.5270	2.1593	2.1593	2.5458	2.7838	2.7838	3.9170	4.2016	4.2016	6.0856	7.0469	5.0493
H2	1.0957		1.7702	1.7702	2.1802	2.5012	2.5012	3.5000	3.7905	3.7905	4.7245	4.8776	4.8776	7.0609	8.0510	5.9725
H3	1.0967	1.7702		1.7692	2.1783	2.5253	3.0798	2.8144	2.6047	3.1454	4.2440	4.4300	4.7678	6.1664	7.0690	5.2208
H4	1.0967	1.7702	1.7692		2.1783	3.0798	2.5253	2.8144	3.1454	2.6047	4.2440	4.7678	4.4300	6.1664	7.0690	5.2208
C5	1.5270	2.1802	2.1783	2.1783		1.0994	1.0994	1.5280	2.1640	2.1640	2.5495	2.7757	2.7757	4.9969	6.0269	3.8555
H6	2.1593	2.5012	2.5253	3.0798	1.0994		1.7566	2.1575	2.5159	3.0686	2.7710	2.5428	3.0903	5.2979	6.3401	4.1333
H7	2.1593	2.5012	3.0798	2.5253	1.0994	1.7566		2.1575	3.0686	2.5159	2.7710	3.0903	2.5428	5.2979	6.3401	4.1333
C8	2.5458	3.5000	2.8144	2.8144	1.5280	2.1575	2.1575		1.0978	1.0978	1.5379	2.1678	2.1678	3.5610	4.5578	2.5040
H9	2.7838	3.7905	2.6047	3.1454	2.1640	2.5159	3.0686	1.0978		1.7572	2.1608	2.5163	3.0687	3.6068	4.5062	2.7391
H10	2.7838	3.7905	3.1454	2.6047	2.1640	3.0686	2.5159	1.0978	1.7572		2.1608	3.0687	2.5163	3.6068	4.5062	2.7391
C11	3.9170	4.7245	4.2440	4.2440	2.5495	2.7710	2.7710	1.5379	2.1608	2.1608		1.0995	1.0995	2.6683	3.7353	1.4598
H12	4.2016	4.8776	4.4300	4.7678	2.7757	2.5428	3.0903	2.1678	2.5163	3.0687	1.0995		1.7558	3.2063	4.2309	2.0971
H13	4.2016	4.8776	4.7678	4.4300	2.7757	3.0903	2.5428	2.1678	3.0687	2.5163	1.0995	1.7558		3.2063	4.2309	2.0971
C14	6.0856	7.0609	6.1664	6.1664	4.9969	5.2979	5.2979	3.5610	3.6068	3.6068	2.6683	3.2063	3.2063		1.0670	1.2085
H15	7.0469	8.0510	7.0690	7.0690	6.0269	6.3401	6.3401	4.5578	4.5062	4.5062	3.7353	4.2309	4.2309	1.0670		2.2755
C16	5.0493	5.9725	5.2208	5.2208	3.8555	4.1333	4.1333	2.5040	2.7391	2.7391	1.4598	2.0971	2.0971	1.2085	2.2755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.524	C1	C5	H7	109.524
C1	C5	C8	112.886	H2	C1	H3	107.683
H2	C1	H4	107.683	H2	C1	C5	111.397
H3	C1	H4	107.522	H3	C1	C5	111.185
H4	C1	C5	111.185	C5	C8	H9	109.916
C5	C8	H10	109.916	C5	C8	C11	112.514
H6	C5	H7	106.047	H6	C5	C8	109.315
H7	C5	C8	109.315	C8	C11	H12	109.433
C8	C11	H13	109.433	C8	C11	C16	113.265
H9	C8	H10	106.324	H9	C8	C11	108.987
H10	C8	C11	108.987	C11	C16	C14	179.231
H12	C11	H13	105.966	H12	C11	C16	109.242
H13	C11	C16	109.242	H15	C14	C16	179.914

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.509	-0.316
2	H	0.169	0.083
3	H	0.168	0.075
4	H	0.168	0.075
5	C	-0.305	0.127
6	H	0.160	-0.011
7	H	0.160	-0.011
8	C	-0.305	0.023
9	H	0.173	0.031
10	H	0.173	0.031
11	C	-0.455	-0.249
12	H	0.194	0.111
13	H	0.194	0.111
14	C	-0.546	-0.525
15	H	0.221	0.319
16	C	0.341	0.127

	x	y	z	Total
	0.654	0.517	0.000	0.834
CHELPG
AIM
ESP	0.639	0.515	0.000	0.821

<r²>	266.079
(<r²>)^1/2	16.312

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

using model chemistry: B3PW91/6-31G*

States and conformations

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