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	hartrees
Energy at 0K	-233.747225
Energy at 298.15K	-233.756162
HF Energy	-232.975430
Nuclear repulsion energy	206.869131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3029	0.00
2	A	3202	3019	7.98
3	A	3140	2961	0.00
4	A	3112	2935	24.12
5	A	3095	2919	22.69
6	A	2295	2164	0.00
7	A	1569	1480	1.37
8	A	1559	1470	0.00
9	A	1547	1459	3.28
10	A	1467	1384	3.92
11	A	1395	1316	0.12
12	A	1325	1249	0.00
13	A	1128	1064	0.73
14	A	1123	1059	0.00
15	A	1030	971	0.01
16	A	803	757	0.00
17	A	708	667	0.12
18	A	430	406	5.80
19	A	328	309	0.00
20	A	203	191	0.00
21	A	87	82	1.37
22	A	10	9	0.00
23	B	3212	3029	43.78
24	B	3202	3019	46.71
25	B	3140	2961	20.50
26	B	3112	2934	21.23
27	B	3096	2919	26.66
28	B	1568	1479	2.98
29	B	1560	1471	11.98
30	B	1545	1457	1.28
31	B	1467	1383	0.37
32	B	1398	1319	41.17
33	B	1328	1252	0.20
34	B	1198	1130	0.42
35	B	1148	1083	0.43
36	B	1114	1051	5.73
37	B	961	906	0.31
38	B	812	765	4.15
39	B	502	473	0.88
40	B	303	285	3.02
41	B	171	162	0.08
42	B	155	146	3.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.612	-0.579
C2	0.000	-0.612	-0.579
C3	-0.002	2.077	-0.551
C4	0.002	-2.077	-0.551
C5	0.000	2.634	0.877
C6	-0.000	-2.634	0.877
H7	0.874	2.452	-1.093
H8	-0.880	2.451	-1.091
H9	-0.874	-2.452	-1.093
H10	0.880	-2.451	-1.091
H11	-0.001	3.728	0.863
H12	-0.884	2.293	1.422
H13	0.886	2.295	1.420
H14	0.001	-3.728	0.863
H15	0.884	-2.293	1.422
H16	-0.886	-2.295	1.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2236	1.4656	2.6891	2.4917	3.5572	2.1015	2.1017	3.2276	3.2271	3.4336	2.7594	2.7591	4.5729	3.6369	3.6370
C2	1.2236		2.6891	1.4656	3.5572	2.4917	3.2276	3.2271	2.1015	2.1017	4.5729	3.6369	3.6370	3.4336	2.7594	2.7591
C3	1.4656	2.6891		4.1543	1.5326	4.9224	1.0966	1.0966	4.6445	4.6442	2.1736	2.1721	2.1721	5.9746	4.8764	4.8763
C4	2.6891	1.4656	4.1543		4.9224	1.5326	4.6445	4.6442	1.0966	1.0966	5.9746	4.8764	4.8763	2.1736	2.1721	2.1721
C5	2.4917	3.5572	1.5326	4.9224		5.2672	2.1634	2.1634	5.5239	5.5223	1.0940	1.0926	1.0926	6.3612	5.0353	5.0366
C6	3.5572	2.4917	4.9224	1.5326	5.2672		5.5239	5.5223	2.1634	2.1634	6.3612	5.0353	5.0366	1.0940	1.0926	1.0926
H7	2.1015	3.2276	1.0966	4.6445	2.1634	5.5239		1.7545	5.2070	4.9028	2.4944	3.0731	2.5180	6.5409	5.3712	5.6522
H8	2.1017	3.2271	1.0966	4.6442	2.1634	5.5223	1.7545		4.9028	5.2076	2.4946	2.5179	3.0731	6.5395	5.6508	5.3685
H9	3.2276	2.1015	4.6445	1.0966	5.5239	2.1634	5.2070	4.9028		1.7545	6.5409	5.3712	5.6522	2.4944	3.0731	2.5180
H10	3.2271	2.1017	4.6442	1.0966	5.5223	2.1634	4.9028	5.2076	1.7545		6.5395	5.6508	5.3685	2.4946	2.5179	3.0731
H11	3.4336	4.5729	2.1736	5.9746	1.0940	6.3612	2.4944	2.4946	6.5409	6.5395		1.7743	1.7743	7.4551	6.1112	6.1123
H12	2.7594	3.6369	2.1721	4.8764	1.0926	5.0353	3.0731	2.5179	5.3712	5.6508	1.7743		1.7692	6.1112	4.9155	4.5881
H13	2.7591	3.6370	2.1721	4.8763	1.0926	5.0366	2.5180	3.0731	5.6522	5.3685	1.7743	1.7692		6.1123	4.5881	4.9193
H14	4.5729	3.4336	5.9746	2.1736	6.3612	1.0940	6.5409	6.5395	2.4944	2.4946	7.4551	6.1112	6.1123		1.7743	1.7743
H15	3.6369	2.7594	4.8764	2.1721	5.0353	1.0926	5.3712	5.6508	3.0731	2.5179	6.1112	4.9155	4.5881	1.7743		1.7692
H16	3.6370	2.7591	4.8763	2.1721	5.0366	1.0926	5.6522	5.3685	2.5180	3.0731	6.1123	4.5881	4.9193	1.7743	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.891	C1	C3	C5	112.398
C1	C3	H7	109.366	C1	C3	H8	109.380
C2	C1	C3	178.891	C2	C4	C6	112.398
C2	C4	H9	109.366	C2	C4	H10	109.380
C3	C5	H11	110.581	C3	C5	H12	110.552
C3	C5	H13	110.548	C4	C6	H14	110.581
C4	C6	H15	110.552	C4	C6	H16	110.548
C5	C3	H7	109.626	C5	C3	H8	109.627
C6	C4	H9	109.626	C6	C4	H10	109.627
H7	C3	H8	106.256	H9	C4	H10	106.256
H11	C5	H12	108.477	H11	C5	H13	108.477
H12	C5	H13	108.127	H14	C6	H15	108.477
H14	C6	H16	108.477	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: MP2/6-31G*

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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All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)