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	hartrees
Energy at 0K	-234.449151
Energy at 298.15K	-234.458276
HF Energy	-234.449151
Nuclear repulsion energy	208.345971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3389	51.34
2	A'	3030	3005	44.50
3	A'	2967	2943	62.56
4	A'	2962	2938	17.57
5	A'	2940	2917	30.00
6	A'	2935	2911	9.49
7	A'	2165	2147	4.88
8	A'	1505	1493	2.45
9	A'	1492	1480	0.51
10	A'	1480	1468	0.58
11	A'	1468	1456	0.81
12	A'	1404	1392	0.92
13	A'	1366	1355	1.48
14	A'	1337	1326	3.23
15	A'	1258	1247	11.36
16	A'	1098	1089	2.75
17	A'	1025	1016	0.18
18	A'	986	978	0.60
19	A'	927	919	0.27
20	A'	881	874	2.42
21	A'	551	547	47.50
22	A'	491	487	1.07
23	A'	371	368	0.02
24	A'	266	264	0.14
25	A'	117	117	0.03
26	A"	3026	3001	72.95
27	A"	3003	2979	36.18
28	A"	2965	2940	4.02
29	A"	2958	2934	11.73
30	A"	1495	1482	5.25
31	A"	1307	1296	0.06
32	A"	1293	1282	0.71
33	A"	1223	1213	0.12
34	A"	1119	1110	0.01
35	A"	922	915	0.31
36	A"	783	777	0.50
37	A"	728	722	2.87
38	A"	532	527	47.42
39	A"	334	331	0.44
40	A"	247	245	0.01
41	A"	113	112	0.00
42	A"	90	89	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	2.644	0.000
H2	2.315	3.098	0.000
H3	0.774	3.017	0.890
H4	0.774	3.017	-0.890
C5	1.389	1.101	0.000
H6	1.961	0.762	0.884
H7	1.961	0.762	-0.884
C8	0.000	0.421	0.000
H9	-0.576	0.748	0.883
H10	-0.576	0.748	-0.883
C11	0.087	-1.131	0.000
H12	0.661	-1.468	0.883
H13	0.661	-1.468	-0.883
C14	-2.330	-2.317	0.000
H15	-3.297	-2.782	0.000
C16	-1.232	-1.791	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1027	1.1035	1.1035	1.5450	2.1785	2.1785	2.5800	2.8165	2.8165	3.9686	4.2556	4.2556	6.1538	7.1182	5.1114
H2	1.1027		1.7808	1.7808	2.2015	2.5227	2.5227	3.5389	3.8289	3.8289	4.7804	4.9362	4.9362	7.1350	8.1285	6.0398
H3	1.1035	1.7808		1.7800	2.1997	2.5475	3.1042	2.8508	2.6402	3.1805	4.2979	4.4861	4.8238	6.2358	7.1412	5.2846
H4	1.1035	1.7808	1.7800		2.1997	3.1042	2.5475	2.8508	3.1805	2.6402	4.2979	4.8238	4.4861	6.2358	7.1412	5.2846
C5	1.5450	2.2015	2.1997	2.1997		1.1060	1.1060	1.5460	2.1829	2.1829	2.5841	2.8124	2.8124	5.0515	6.0856	3.9023
H6	2.1785	2.5227	2.5475	3.1042	1.1060		1.7677	2.1774	2.5366	3.0916	2.8065	2.5812	3.1282	5.3552	6.4020	4.1819
H7	2.1785	2.5227	3.1042	2.5475	1.1060	1.7677		2.1774	3.0916	2.5366	2.8065	3.1282	2.5812	5.3552	6.4020	4.1819
C8	2.5800	3.5389	2.8508	2.8508	1.5460	2.1774	2.1774		1.1041	1.1041	1.5554	2.1878	2.1878	3.5961	4.5971	2.5318
H9	2.8165	3.8289	2.6402	3.1805	2.1829	2.5366	3.0916	1.1041		1.7670	2.1802	2.5377	3.0922	3.6408	4.5439	2.7668
H10	2.8165	3.8289	3.1805	2.6402	2.1829	3.0916	2.5366	1.1041	1.7670		2.1802	3.0922	2.5377	3.6408	4.5439	2.7668
C11	3.9686	4.7804	4.2979	4.2979	2.5841	2.8065	2.8065	1.5554	2.1802	2.1802		1.1055	1.1055	2.6930	3.7654	1.4746
H12	4.2556	4.9362	4.4861	4.8238	2.8124	2.5812	3.1282	2.1878	2.5377	3.0922	1.1055		1.7665	3.2326	4.2628	2.1133
H13	4.2556	4.9362	4.8238	4.4861	2.8124	3.1282	2.5812	2.1878	3.0922	2.5377	1.1055	1.7665		3.2326	4.2628	2.1133
C14	6.1538	7.1350	6.2358	6.2358	5.0515	5.3552	5.3552	3.5961	3.6408	3.6408	2.6930	3.2326	3.2326		1.0724	1.2185
H15	7.1182	8.1285	7.1412	7.1412	6.0856	6.4020	6.4020	4.5971	4.5439	4.5439	3.7654	4.2628	4.2628	1.0724		2.2909
C16	5.1114	6.0398	5.2846	5.2846	3.9023	4.1819	4.1819	2.5318	2.7668	2.7668	1.4746	2.1133	2.1133	1.2185	2.2909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.411	C1	C5	H7	109.411
C1	C5	C8	113.165	H2	C1	H3	107.646
H2	C1	H4	107.646	H2	C1	C5	111.411
H3	C1	H4	107.510	H3	C1	C5	111.218
H4	C1	C5	111.218	C5	C8	H9	109.787
C5	C8	H10	109.787	C5	C8	C11	112.862
H6	C5	H7	106.098	H6	C5	C8	109.255
H7	C5	C8	109.255	C8	C11	H12	109.447
C8	C11	H13	109.447	C8	C11	C16	113.328
H9	C8	H10	106.297	H9	C8	C11	108.945
H10	C8	C11	108.945	C11	C16	C14	179.071
H12	C11	H13	106.063	H12	C11	C16	109.149
H13	C11	C16	109.149	H15	C14	C16	179.924

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	-0.404
2	H	0.129
3	H	0.131
4	H	0.131
5	C	-0.208
6	H	0.116
7	H	0.116
8	C	-0.214
9	H	0.128
10	H	0.128
11	C	-0.395
12	H	0.148
13	H	0.148
14	C	-0.503
15	H	0.148
16	C	0.401

	x	y	z	Total
	0.652	0.511	0.000	0.828
CHELPG
AIM
ESP

	x	y	z
x	10.980	2.785	0.000
y	2.785	9.728	0.000
z	0.000	0.000	6.867

<r²>	271.229
(<r²>)^1/2	16.469

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)