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	hartrees
Energy at 0K	-233.792561
Energy at 298.15K	-233.801268
HF Energy	-232.977511
Nuclear repulsion energy	206.063318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	2984	31.27
2	A	3178	2982	11.27
3	A	3110	2919	26.71
4	A	3102	2912	23.57
5	A	3096	2906	26.47
6	A	3084	2895	15.45
7	A	2436	2287	0.07
8	A	1570	1474	5.20
9	A	1556	1460	0.95
10	A	1545	1450	1.68
11	A	1544	1449	6.00
12	A	1476	1385	1.80
13	A	1473	1382	2.71
14	A	1446	1357	3.57
15	A	1347	1264	9.96
16	A	1196	1122	0.72
17	A	1152	1082	2.43
18	A	1091	1024	0.77
19	A	1073	1007	0.66
20	A	929	872	2.94
21	A	783	735	0.28
22	A	451	424	2.56
23	A	328	308	0.47
24	A	230	216	4.31
25	A	96	90	1.20
26	A	3178	2983	12.36
27	A	3175	2980	54.04
28	A	3150	2957	6.99
29	A	3119	2928	6.50
30	A	1560	1464	7.41
31	A	1544	1449	6.21
32	A	1364	1280	0.01
33	A	1303	1223	0.14
34	A	1156	1085	0.26
35	A	1074	1008	0.81
36	A	901	845	0.47
37	A	761	715	2.36
38	A	279	261	0.34
39	A	243	228	0.00
40	A	212	199	7.43
41	A	83	78	0.28
42	A	21	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.233	-2.823	0.000
C2	-1.754	2.852	0.000
C3	0.943	-0.299	0.000
C4	0.000	0.831	0.000
C5	0.238	-1.663	0.000
C6	-0.796	1.740	0.000
H7	0.715	-3.787	0.000
H8	-2.782	2.479	0.000
H9	1.877	-2.787	0.885
H10	1.877	-2.787	-0.885
H11	-0.414	-1.725	-0.878
H12	-0.414	-1.725	0.878
H13	1.598	-0.227	-0.878
H14	1.598	-0.227	0.878
H15	-1.621	3.481	0.886
H16	-1.621	3.481	-0.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4131	2.5409	3.8560	1.5280	4.9931	1.0942	6.6510	1.0954	1.0954	2.1653	2.1653	2.7648	2.7648	6.9760	6.9760
C2	6.4131		4.1472	2.6763	4.9352	1.4684	7.0833	1.0941	6.7656	6.7656	4.8499	4.8499	4.6350	4.6350	1.0941	1.0941
C3	2.5409	4.1472		1.4711	1.5357	2.6788	3.4956	4.6468	2.8019	2.8019	2.1559	2.1559	1.0977	1.0977	4.6519	4.6519
C4	3.8560	2.6763	1.4711		2.5052	1.2079	4.6726	3.2341	4.1710	4.1710	2.7343	2.7343	2.1074	2.1074	3.2303	3.2303
C5	1.5280	4.9352	1.5357	2.5052		3.5563	2.1766	5.1266	2.1758	2.1758	1.0958	1.0958	2.1638	2.1638	5.5407	5.5407
C6	4.9931	1.4684	2.6788	1.2079	3.5563		5.7292	2.1200	5.3311	5.3311	3.5949	3.5949	3.2194	3.2194	2.1207	2.1207
H7	1.0942	7.0833	3.4956	4.6726	2.1766	5.7292		7.1760	1.7701	1.7701	2.5092	2.5092	3.7715	3.7715	7.6849	7.6849
H8	6.6510	1.0941	4.6468	3.2341	5.1266	2.1200	7.1760		7.0874	7.0874	4.9050	4.9050	5.2227	5.2227	1.7709	1.7709
H9	1.0954	6.7656	2.8019	4.1710	2.1758	5.3311	1.7701	7.0874		1.7706	3.0802	2.5254	3.1215	2.5758	7.1781	7.3934
H10	1.0954	6.7656	2.8019	4.1710	2.1758	5.3311	1.7701	7.0874	1.7706		2.5254	3.0802	2.5758	3.1215	7.3934	7.1781
H11	2.1653	4.8499	2.1559	2.7343	1.0958	3.5949	2.5092	4.9050	3.0802	2.5254		1.7567	2.5085	3.0622	5.6277	5.3441
H12	2.1653	4.8499	2.1559	2.7343	1.0958	3.5949	2.5092	4.9050	2.5254	3.0802	1.7567		3.0622	2.5085	5.3441	5.6277
H13	2.7648	4.6350	1.0977	2.1074	2.1638	3.2194	3.7715	5.2227	3.1215	2.5758	2.5085	3.0622		1.7560	5.2168	4.9096
H14	2.7648	4.6350	1.0977	2.1074	2.1638	3.2194	3.7715	5.2227	2.5758	3.1215	3.0622	2.5085	1.7560		4.9096	5.2168
H15	6.9760	1.0941	4.6519	3.2303	5.5407	2.1207	7.6849	1.7709	7.1781	7.3934	5.6277	5.3441	5.2168	4.9096		1.7714
H16	6.9760	1.0941	4.6519	3.2303	5.5407	2.1207	7.6849	1.7709	7.3934	7.1781	5.3441	5.6277	4.9096	5.2168	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.067	C1	C5	H11	110.143
C1	C5	H12	110.143	C2	C6	C4	179.544
C3	C4	C6	178.660	C3	C5	H11	108.878
C3	C5	H12	108.878	C4	C3	C5	112.835
C4	C3	H13	109.392	C4	C3	H14	109.392
C5	C1	H7	111.129	C5	C1	H9	110.991
C5	C1	H10	110.991	C5	C3	H13	109.384
C5	C3	H14	109.384	C6	C2	H8	110.803
C6	C2	H15	110.855	C6	C2	H16	110.855
H7	C1	H9	107.876	H7	C1	H10	107.876
H8	C2	H15	108.055	H8	C2	H16	108.055
H9	C1	H10	107.830	H11	C5	H12	106.564
H13	C3	H14	106.238	H15	C2	H16	108.103

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

using model chemistry: MP3/6-31G*

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 (2-Hexyne)

using model chemistry: MP3/6-31G*

States and conformations

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