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	hartrees
Energy at 0K	-233.918590
Energy at 298.15K	-233.927361
HF Energy	-232.998683
Nuclear repulsion energy	206.427711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	2996	11.09
2	A'	3210	2991	35.46
3	A'	3138	2923	32.52
4	A'	3135	2920	29.30
5	A'	3122	2908	44.18
6	A'	3118	2905	7.02
7	A'	2424	2258	0.01
8	A'	1561	1454	5.38
9	A'	1548	1442	0.78
10	A'	1539	1434	6.84
11	A'	1537	1432	0.64
12	A'	1472	1372	3.15
13	A'	1472	1371	1.48
14	A'	1445	1346	2.41
15	A'	1348	1256	10.36
16	A'	1191	1109	0.38
17	A'	1150	1072	1.29
18	A'	1088	1014	0.93
19	A'	1084	1010	0.06
20	A'	928	864	2.49
21	A'	782	728	0.17
22	A'	468	436	2.73
23	A'	332	309	0.28
24	A'	254	237	6.85
25	A'	98	92	2.02
26	A"	3217	2997	11.08
27	A"	3206	2987	63.61
28	A"	3183	2965	5.28
29	A"	3157	2941	4.15
30	A"	1552	1446	7.27
31	A"	1539	1433	6.00
32	A"	1358	1265	0.01
33	A"	1297	1208	0.18
34	A"	1155	1076	0.00
35	A"	1082	1008	0.07
36	A"	897	836	0.39
37	A"	758	707	0.88
38	A"	293	273	0.18
39	A"	239	223	0.09
40	A"	209	195	11.05
41	A"	80	75	0.36
42	A"	10	9	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.227	-2.824	0.000
C2	-1.745	2.859	0.000
C3	0.940	-0.304	0.000
C4	0.000	0.827	0.000
C5	0.235	-1.664	0.000
C6	-0.792	1.742	0.000
H7	0.708	-3.781	0.000
H8	-2.769	2.491	0.000
H9	1.867	-2.789	0.882
H10	1.867	-2.789	-0.882
H11	-0.411	-1.726	-0.876
H12	-0.411	-1.726	0.876
H13	1.588	-0.231	-0.875
H14	1.588	-0.231	0.875
H15	-1.607	3.481	0.882
H16	-1.607	3.481	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4128	2.5364	3.8516	1.5256	4.9925	1.0885	6.6489	1.0901	1.0901	2.1572	2.1572	2.7600	2.7600	6.9682	6.9682
C2	6.4128		4.1487	2.6782	4.9376	1.4678	7.0786	1.0877	6.7618	6.7618	4.8550	4.8550	4.6289	4.6289	1.0879	1.0879
C3	2.5364	4.1487		1.4706	1.5323	2.6809	3.4851	4.6436	2.7953	2.7953	2.1487	2.1487	1.0916	1.0916	4.6463	4.6463
C4	3.8516	2.6782	1.4706		2.5026	1.2104	4.6623	3.2300	4.1642	4.1642	2.7308	2.7308	2.0999	2.0999	3.2252	3.2252
C5	1.5256	4.9376	1.5323	2.5026		3.5581	2.1689	5.1272	2.1690	2.1690	1.0903	1.0903	2.1564	2.1564	5.5356	5.5356
C6	4.9925	1.4678	2.6809	1.2104	3.5581		5.7234	2.1132	5.3274	5.3274	3.5977	3.5977	3.2139	3.2139	2.1128	2.1128
H7	1.0885	7.0786	3.4851	4.6623	2.1689	5.7234		7.1710	1.7616	1.7616	2.4983	2.4983	3.7603	3.7603	7.6727	7.6727
H8	6.6489	1.0877	4.6436	3.2300	5.1272	2.1132	7.1710		7.0811	7.0811	4.9102	4.9102	5.2114	5.2114	1.7626	1.7626
H9	1.0901	6.7618	2.7953	4.1642	2.1690	5.3274	1.7616	7.0811		1.7634	3.0670	2.5135	3.1156	2.5729	7.1679	7.3817
H10	1.0901	6.7618	2.7953	4.1642	2.1690	5.3274	1.7616	7.0811	1.7634		2.5135	3.0670	2.5729	3.1156	7.3817	7.1679
H11	2.1572	4.8550	2.1487	2.7308	1.0903	3.5977	2.4983	4.9102	3.0670	2.5135		1.7517	2.4964	3.0494	5.6244	5.3427
H12	2.1572	4.8550	2.1487	2.7308	1.0903	3.5977	2.4983	4.9102	2.5135	3.0670	1.7517		3.0494	2.4964	5.3427	5.6244
H13	2.7600	4.6289	1.0916	2.0999	2.1564	3.2139	3.7603	5.2114	3.1156	2.5729	2.4964	3.0494		1.7509	5.2037	4.8980
H14	2.7600	4.6289	1.0916	2.0999	2.1564	3.2139	3.7603	5.2114	2.5729	3.1156	3.0494	2.4964	1.7509		4.8980	5.2037
H15	6.9682	1.0879	4.6463	3.2252	5.5356	2.1128	7.6727	1.7626	7.1679	7.3817	5.6244	5.3427	5.2037	4.8980		1.7638
H16	6.9682	1.0879	4.6463	3.2252	5.5356	2.1128	7.6727	1.7626	7.3817	7.1679	5.3427	5.6244	4.8980	5.2037	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.086	C1	C5	H11	109.993
C1	C5	H12	109.993	C2	C6	C4	179.569
C3	C4	C6	178.837	C3	C5	H11	108.859
C3	C5	H12	108.859	C4	C3	C5	112.880
C4	C3	H13	109.186	C4	C3	H14	109.186
C5	C1	H7	111.031	C5	C1	H9	110.939
C5	C1	H10	110.939	C5	C3	H13	109.381
C5	C3	H14	109.381	C6	C2	H8	110.689
C6	C2	H15	110.649	C6	C2	H16	110.649
H7	C1	H9	107.915	H7	C1	H10	107.915
H8	C2	H15	108.220	H8	C2	H16	108.220
H9	C1	H10	107.968	H11	C5	H12	106.902
H13	C3	H14	106.635	H15	C2	H16	108.324

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

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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