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	hartrees
Energy at 0K	-230.200994
Energy at 298.15K	-230.210288
Nuclear repulsion energy	206.125683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3064	2.99
2	A	3752	3064	1.49
3	A	3729	3045	1.29
4	A	3727	3043	0.03
5	A	3727	3043	0.03
6	A	3699	3020	0.13
7	A	3614	2951	3.08
8	A	3591	2932	2.32
9	A	3568	2914	2.23
10	A	3554	2902	2.23
11	A	2880	2351	0.09
12	A	1846	1507	0.64
13	A	1836	1499	2.11
14	A	1825	1490	0.04
15	A	1809	1477	3.13
16	A	1809	1477	3.16
17	A	1806	1474	2.19
18	A	1745	1425	0.92
19	A	1719	1404	13.06
20	A	1697	1386	2.41
21	A	1560	1273	34.50
22	A	1557	1271	0.01
23	A	1495	1221	0.03
24	A	1336	1091	0.33
25	A	1326	1083	7.37
26	A	1321	1078	2.50
27	A	1261	1030	1.38
28	A	1261	1030	1.42
29	A	1240	1012	1.41
30	A	1070	874	1.32
31	A	1043	852	0.09
32	A	879	717	0.12
33	A	866	707	3.21
34	A	607	496	0.32
35	A	519	424	0.00
36	A	394	322	0.51
37	A	329	269	1.53
38	A	254	208	2.77
39	A	251	205	0.05
40	A	119	97	0.57
41	A	87	71	0.06
42	A	59	48	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	3.091	0.159	-0.001
C2	-3.340	0.283	-0.001
C3	0.681	-0.712	0.000
C4	-0.763	-0.357	0.001
C5	1.598	0.539	0.001
C6	-1.900	-0.073	-0.000
H7	3.709	1.052	-0.002
H8	-3.469	1.363	-0.051
H9	3.337	-0.427	-0.881
H10	3.340	-0.426	0.879
H11	1.376	1.142	0.879
H12	1.374	1.145	-0.874
H13	0.903	-1.323	0.877
H14	0.902	-1.321	-0.878
H15	-3.846	-0.160	-0.857
H16	-3.826	-0.076	0.905

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4319	2.5623	3.8886	1.5408	4.9962	1.0860	6.6695	1.0860	1.0860	2.1640	2.1640	2.7847	2.7839	6.9969	6.9796
C2	6.4319		4.1426	2.6548	4.9441	1.4834	7.0906	1.0889	6.7725	6.7751	4.8733	4.8708	4.6205	4.6191	1.0889	1.0889
C3	2.5623	4.1426		1.4878	1.5507	2.6592	3.5042	4.6406	2.8130	2.8149	2.1667	2.1666	1.0909	1.0909	4.6409	4.6409
C4	3.8886	2.6548	1.4878		2.5251	1.1714	4.6890	3.2064	4.1953	4.1971	2.7557	2.7550	2.1156	2.1156	3.2060	3.2053
C5	1.5408	4.9441	1.5507	2.5251		3.5507	2.1728	5.1333	2.1770	2.1770	1.0883	1.0883	2.1714	2.1714	5.5551	5.5323
C6	4.9962	1.4834	2.6592	1.1714	3.5507		5.7206	2.1278	5.3227	5.3252	3.6030	3.6008	3.1915	3.1902	2.1281	2.1281
H7	1.0860	7.0906	3.5042	4.6890	2.1728	5.7206		7.1847	1.7604	1.7604	2.4958	2.4943	3.7799	3.7784	7.6993	7.6724
H8	6.6695	1.0889	4.6406	3.2064	5.1333	2.1278	7.1847		7.0867	7.1016	4.9380	4.9171	5.2140	5.1955	1.7641	1.7641
H9	1.0860	6.7725	2.8130	4.1953	2.1770	5.3227	1.7604	7.0867		1.7601	3.0677	2.5155	3.1337	2.5942	7.1886	7.3909
H10	1.0860	6.7751	2.8149	4.1971	2.1770	5.3252	1.7604	7.1016	1.7601		2.5141	3.0677	2.5971	3.1353	7.3979	7.1746
H11	2.1640	4.8733	2.1667	2.7557	1.0883	3.6030	2.4958	4.9380	3.0677	2.5141		1.7537	2.5100	3.0625	5.6549	5.3422
H12	2.1640	4.8708	2.1666	2.7550	1.0883	3.6008	2.4943	4.9171	2.5155	3.0677	1.7537		3.0625	2.5107	5.3807	5.6296
H13	2.7847	4.6205	1.0909	2.1156	2.1714	3.1915	3.7799	5.2140	3.1337	2.5971	2.5100	3.0625		1.7545	5.1874	4.8902
H14	2.7839	4.6191	1.0909	2.1156	2.1714	3.1902	3.7784	5.1955	2.5942	3.1353	3.0625	2.5107	1.7545		4.8881	5.2040
H15	6.9969	1.0889	4.6409	3.2060	5.5551	2.1281	7.6993	1.7641	7.1886	7.3979	5.6549	5.3807	5.1874	4.8881		1.7642
H16	6.9796	1.0889	4.6409	3.2053	5.5323	2.1281	7.6724	1.7641	7.3909	7.1746	5.3422	5.6296	4.8902	5.2040	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.951	C1	C5	H11	109.594
C1	C5	H12	109.594	C2	C6	C4	179.878
C3	C4	C6	179.783	C3	C5	H11	109.115
C3	C5	H12	109.114	C4	C3	C5	112.391
C4	C3	H13	109.283	C4	C3	H14	109.288
C5	C1	H7	110.425	C5	C1	H9	110.749
C5	C1	H10	110.752	C5	C3	H13	109.334
C5	C3	H14	109.336	C6	C2	H8	110.694
C6	C2	H15	110.715	C6	C2	H16	110.711
H7	C1	H9	108.286	H7	C1	H10	108.287
H8	C2	H15	108.206	H8	C2	H16	108.205
H9	C1	H10	108.253	H11	C5	H12	107.361
H13	C3	H14	107.065	H15	C2	H16	108.212

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: HF/STO-3G

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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Number	Element	Mulliken
1	C	-0.178
2	C	-0.183
3	C	-0.103
4	C	-0.066
5	C	-0.088
6	C	-0.063
7	H	0.061
8	H	0.081
9	H	0.058
10	H	0.058
11	H	0.059
12	H	0.059
13	H	0.072
14	H	0.072
15	H	0.081
16	H	0.081

	x	y	z	Total
	0.088	0.086	-0.001	0.123
CHELPG
AIM
ESP

	x	y	z
x	7.255	-0.625	0.003
y	-0.625	3.528	-0.001
z	0.003	-0.001	3.335

<r²>	294.021
(<r²>)^1/2	17.147

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)