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	hartrees
Energy at 0K	-233.858419
Energy at 298.15K	-233.867483
HF Energy	-232.991774
Nuclear repulsion energy	207.372115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3031	0.00
2	A	3234	3022	8.08
3	A	3174	2965	0.00
4	A	3137	2931	25.97
5	A	3125	2920	24.49
6	A	2302	2151	0.00
7	A	1568	1465	0.83
8	A	1558	1456	0.00
9	A	1541	1440	2.46
10	A	1464	1368	1.99
11	A	1397	1305	0.00
12	A	1328	1241	0.00
13	A	1129	1055	0.82
14	A	1129	1055	0.00
15	A	1030	963	0.02
16	A	802	750	0.00
17	A	710	663	0.17
18	A	430	402	5.63
19	A	351	328	0.00
20	A	223	208	0.00
21	A	88	82	1.26
22	A	7	7	0.00
23	B	3244	3031	47.15
24	B	3234	3022	49.83
25	B	3173	2965	21.64
26	B	3137	2931	20.81
27	B	3125	2920	30.59
28	B	1567	1465	1.57
29	B	1558	1456	9.52
30	B	1539	1438	1.64
31	B	1464	1368	0.15
32	B	1401	1309	43.29
33	B	1331	1244	0.09
34	B	1199	1121	0.11
35	B	1150	1074	0.44
36	B	1117	1043	4.46
37	B	962	899	0.17
38	B	809	756	2.86
39	B	520	486	0.71
40	B	306	286	2.88
41	B	191	178	0.08
42	B	157	147	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.611	-0.575
C2	0.000	-0.611	-0.575
C3	-0.000	2.074	-0.550
C4	0.000	-2.074	-0.550
C5	0.000	2.632	0.873
C6	-0.000	-2.632	0.873
H7	0.873	2.445	-1.089
H8	-0.874	2.445	-1.089
H9	-0.873	-2.445	-1.089
H10	0.874	-2.445	-1.089
H11	0.000	3.721	0.859
H12	-0.880	2.295	1.415
H13	0.880	2.295	1.415
H14	-0.000	-3.721	0.859
H15	0.880	-2.295	1.415
H16	-0.880	-2.295	1.415

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2219	1.4629	2.6847	2.4871	3.5523	2.0951	2.0951	3.2194	3.2193	3.4246	2.7519	2.7520	4.5629	3.6306	3.6307
C2	1.2219		2.6847	1.4629	3.5523	2.4871	3.2194	3.2193	2.0951	2.0951	4.5629	3.6306	3.6307	3.4246	2.7519	2.7520
C3	1.4629	2.6847		4.1472	1.5290	4.9165	1.0913	1.0913	4.6336	4.6335	2.1673	2.1645	2.1645	5.9631	4.8703	4.8704
C4	2.6847	1.4629	4.1472		4.9165	1.5290	4.6336	4.6335	1.0913	1.0913	5.9631	4.8703	4.8704	2.1673	2.1645	2.1645
C5	2.4871	3.5523	1.5290	4.9165		5.2648	2.1559	2.1559	5.5130	5.5128	1.0884	1.0872	1.0872	6.3531	5.0345	5.0347
C6	3.5523	2.4871	4.9165	1.5290	5.2648		5.5130	5.5128	2.1559	2.1559	6.3531	5.0345	5.0347	1.0884	1.0872	1.0872
H7	2.0951	3.2194	1.0913	4.6336	2.1559	5.5130		1.7466	5.1923	4.8898	2.4867	3.0605	2.5084	6.5246	5.3607	5.6402
H8	2.0951	3.2193	1.0913	4.6335	2.1559	5.5128	1.7466		4.8898	5.1924	2.4867	2.5084	3.0605	6.5245	5.6400	5.3605
H9	3.2194	2.0951	4.6336	1.0913	5.5130	2.1559	5.1923	4.8898		1.7466	6.5246	5.3607	5.6402	2.4867	3.0605	2.5084
H10	3.2193	2.0951	4.6335	1.0913	5.5128	2.1559	4.8898	5.1924	1.7466		6.5245	5.6400	5.3605	2.4867	2.5084	3.0605
H11	3.4246	4.5629	2.1673	5.9631	1.0884	6.3531	2.4867	2.4867	6.5246	6.5245		1.7654	1.7654	7.4414	6.1050	6.1052
H12	2.7519	3.6306	2.1645	4.8703	1.0872	5.0345	3.0605	2.5084	5.3607	5.6400	1.7654		1.7602	6.1050	4.9156	4.5900
H13	2.7520	3.6307	2.1645	4.8704	1.0872	5.0347	2.5084	3.0605	5.6402	5.3605	1.7654	1.7602		6.1052	4.5900	4.9162
H14	4.5629	3.4246	5.9631	2.1673	6.3531	1.0884	6.5246	6.5245	2.4867	2.4867	7.4414	6.1050	6.1052		1.7654	1.7654
H15	3.6306	2.7519	4.8703	2.1645	5.0345	1.0872	5.3607	5.6400	3.0605	2.5084	6.1050	4.9156	4.5900	1.7654		1.7602
H16	3.6307	2.7520	4.8704	2.1645	5.0347	1.0872	5.6402	5.3605	2.5084	3.0605	6.1052	4.5900	4.9162	1.7654	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.997	C1	C3	C5	112.440
C1	C3	H7	109.361	C1	C3	H8	109.361
C2	C1	C3	178.997	C2	C4	C6	112.440
C2	C4	H9	109.361	C2	C4	H10	109.361
C3	C5	H11	110.671	C3	C5	H12	110.513
C3	C5	H13	110.512	C4	C6	H14	110.671
C4	C6	H15	110.513	C4	C6	H16	110.512
C5	C3	H7	109.592	C5	C3	H8	109.592
C6	C4	H9	109.592	C6	C4	H10	109.592
H7	C3	H8	106.306	H9	C4	H10	106.306
H11	C5	H12	108.483	H11	C5	H13	108.483
H12	C5	H13	108.099	H14	C6	H15	108.483
H14	C6	H16	108.483	H15	C6	H15	0.000

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

using model chemistry: MP2=FULL/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=FULL/6-31G**

States and conformations

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