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	hartrees
Energy at 0K	-232.234647
Energy at 298.15K
HF Energy	-231.688510
Nuclear repulsion energy	205.208349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3033	0.00
2	A	3164	3020	9.65
3	A	3115	2974	0.00
4	A	3091	2950	17.75
5	A	3080	2940	21.94
6	A	2270	2166	0.04
7	A	1606	1533	1.08
8	A	1598	1525	0.00
9	A	1580	1508	4.49
10	A	1491	1424	5.32
11	A	1407	1343	0.35
12	A	1357	1295	0.00
13	A	1160	1107	0.00
14	A	1138	1086	0.35
15	A	978	933	0.42
16	A	817	780	0.00
17	A	676	645	0.33
18	A	430	411	5.81
19	A	359	343	0.00
20	A	216	206	0.00
21	A	85	81	1.79
22	A	2i	2i	0.00
23	B	3178	3033	46.47
24	B	3163	3019	45.41
25	B	3115	2974	16.85
26	B	3090	2950	22.43
27	B	3080	2940	14.88
28	B	1605	1532	4.23
29	B	1599	1526	10.88
30	B	1578	1506	0.28
31	B	1491	1423	0.00
32	B	1397	1333	25.53
33	B	1361	1299	0.48
34	B	1177	1123	0.72
35	B	1168	1115	15.23
36	B	1089	1039	0.37
37	B	918	876	0.00
38	B	824	787	5.93
39	B	521	497	1.71
40	B	301	287	3.34
41	B	185	177	0.09
42	B	149	142	4.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.613	-0.583
C2	0.000	-0.613	-0.583
C3	0.000	2.096	-0.563
C4	-0.000	-2.096	-0.563
C5	0.000	2.656	0.890
C6	-0.000	-2.656	0.890
H7	0.885	2.469	-1.095
H8	-0.884	2.469	-1.096
H9	-0.885	-2.469	-1.095
H10	0.884	-2.469	-1.096
H11	0.000	3.752	0.874
H12	-0.889	2.310	1.426
H13	0.889	2.310	1.426
H14	-0.000	-3.752	0.874
H15	0.889	-2.310	1.426
H16	-0.889	-2.310	1.426

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2251	1.4834	2.7085	2.5196	3.5856	2.1193	2.1192	3.2465	3.2470	3.4610	2.7764	2.7766	4.6012	3.6566	3.6563
C2	1.2251		2.7085	1.4834	3.5856	2.5196	3.2465	3.2470	2.1193	2.1192	4.6012	3.6566	3.6563	3.4610	2.7764	2.7766
C3	1.4834	2.7085		4.1916	1.5575	4.9691	1.0979	1.0979	4.6801	4.6804	2.1924	2.1887	2.1887	6.0214	4.9150	4.9149
C4	2.7085	1.4834	4.1916		4.9691	1.5575	4.6801	4.6804	1.0979	1.0979	6.0214	4.9150	4.9149	2.1924	2.1887	2.1887
C5	2.5196	3.5856	1.5575	4.9691		5.3120	2.1821	2.1821	5.5670	5.5674	1.0957	1.0937	1.0937	6.4076	5.0736	5.0733
C6	3.5856	2.5196	4.9691	1.5575	5.3120		5.5670	5.5674	2.1821	2.1821	6.4076	5.0736	5.0733	1.0957	1.0937	1.0937
H7	2.1193	3.2465	1.0979	4.6801	2.1821	5.5670		1.7687	5.2453	4.9383	2.5115	3.0866	2.5264	6.5846	5.4034	5.6869
H8	2.1192	3.2470	1.0979	4.6804	2.1821	5.5674	1.7687		4.9383	5.2456	2.5114	2.5264	3.0866	6.5850	5.6874	5.4039
H9	3.2465	2.1193	4.6801	1.0979	5.5670	2.1821	5.2453	4.9383		1.7687	6.5846	5.4034	5.6869	2.5115	3.0866	2.5264
H10	3.2470	2.1192	4.6804	1.0979	5.5674	2.1821	4.9383	5.2456	1.7687		6.5850	5.6874	5.4039	2.5114	2.5264	3.0866
H11	3.4610	4.6012	2.1924	6.0214	1.0957	6.4076	2.5115	2.5114	6.5846	6.5850		1.7810	1.7810	7.5032	6.1515	6.1512
H12	2.7764	3.6566	2.1887	4.9150	1.0937	5.0736	3.0866	2.5264	5.4034	5.6874	1.7810		1.7778	6.1515	4.9509	4.6203
H13	2.7766	3.6563	2.1887	4.9149	1.0937	5.0733	2.5264	3.0866	5.6869	5.4039	1.7810	1.7778		6.1512	4.6203	4.9502
H14	4.6012	3.4610	6.0214	2.1924	6.4076	1.0957	6.5846	6.5850	2.5115	2.5114	7.5032	6.1515	6.1512		1.7810	1.7810
H15	3.6566	2.7764	4.9150	2.1887	5.0736	1.0937	5.4034	5.6874	3.0866	2.5264	6.1515	4.9509	4.6203	1.7810		1.7778
H16	3.6563	2.7766	4.9149	2.1887	5.0733	1.0937	5.6869	5.4039	2.5264	3.0866	6.1512	4.6203	4.9502	1.7810	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.199	C1	C3	C5	111.881
C1	C3	H7	109.466	C1	C3	H8	109.462
C2	C1	C3	179.199	C2	C4	C6	111.881
C2	C4	H9	109.466	C2	C4	H10	109.462
C3	C5	H11	110.232	C3	C5	H12	110.054
C3	C5	H13	110.055	C4	C6	H14	110.232
C4	C6	H15	110.054	C4	C6	H16	110.055
C5	C3	H7	109.303	C5	C3	H8	109.304
C6	C4	H9	109.303	C6	C4	H10	109.304
H7	C3	H8	107.316	H9	C4	H10	107.316
H11	C5	H12	108.870	H11	C5	H13	108.870
H12	C5	H13	108.723	H14	C6	H15	108.870
H14	C6	H16	108.870	H15	C6	H15	0.000

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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