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	hartrees
Energy at 0K	-39.063759
Energy at 298.15K	-39.072236
HF Energy	-38.568298
Nuclear repulsion energy	110.002391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3030	32.75
2	A	3126	3021	65.11
3	A	3052	2949	47.99
4	A	3037	2934	40.19
5	A	3035	2933	52.12
6	A	3021	2920	48.61
7	A	2183	2109	0.02
8	A	1533	1481	8.00
9	A	1520	1469	0.37
10	A	1516	1465	6.63
11	A	1516	1465	3.51
12	A	1463	1414	1.20
13	A	1451	1402	4.73
14	A	1417	1369	1.62
15	A	1338	1293	5.87
16	A	1156	1117	6.49
17	A	1133	1095	4.03
18	A	1089	1053	0.77
19	A	1053	1018	1.29
20	A	897	867	4.03
21	A	736	711	0.16
22	A	508	491	1.93
23	A	320	310	0.07
24	A	257	248	8.37
25	A	90	87	2.36
26	A	3136	3030	41.02
27	A	3134	3028	133.32
28	A	3111	3007	1.35
29	A	3093	2989	9.25
30	A	1529	1477	8.19
31	A	1515	1464	8.23
32	A	1340	1295	0.00
33	A	1282	1239	0.00
34	A	1146	1108	0.48
35	A	1076	1040	0.84
36	A	899	869	0.34
37	A	760	734	3.95
38	A	218	211	1.51
39	A	202	195	8.91
40	A	161	155	1.08
41	A	54	52	0.48
42	A	26	25	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.542	-2.738	0.000
C2	-2.167	2.658	0.000
C3	1.062	-0.179	0.000
C4	0.000	0.899	0.000
C5	0.434	-1.626	0.000
C6	-1.051	1.632	0.000
H7	1.087	-3.751	0.000
H8	-3.158	2.156	0.000
H9	2.189	-2.649	0.900
H10	2.189	-2.649	-0.900
H11	-0.218	-1.731	-0.896
H12	-0.218	-1.731	0.896
H13	1.712	-0.061	-0.897
H14	1.712	-0.061	0.897
H15	-2.104	3.304	0.900
H16	-2.104	3.304	-0.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.5473	2.6029	3.9497	1.5695	5.0812	1.1111	6.7843	1.1124	1.1124	2.2158	2.2158	2.8278	2.8278	7.1138	7.1138
C2	6.5473		4.2986	2.7913	5.0114	1.5156	7.1877	1.1102	6.9241	6.9241	4.8854	4.8854	4.8212	4.8212	1.1100	1.1100
C3	2.6029	4.2986		1.5134	1.5767	2.7836	3.5720	4.8226	2.8596	2.8596	2.2019	2.2019	1.1136	1.1136	4.7928	4.7928
C4	3.9497	2.7913	1.5134		2.5614	1.2819	4.7753	3.3985	4.2644	4.2644	2.7869	2.7869	2.1577	2.1577	3.3203	3.3203
C5	1.5695	5.0114	1.5767	2.5614		3.5804	2.2236	5.2151	2.2218	2.2218	1.1127	1.1127	2.2100	2.2100	5.6174	5.6174
C6	5.0812	1.5156	2.7836	1.2819	3.5804		5.7924	2.1702	5.4437	5.4437	3.5791	3.5791	3.3626	3.3626	2.1713	2.1713
H7	1.1111	7.1877	3.5720	4.7753	2.2236	5.7924		7.2735	1.8004	1.8004	2.5658	2.5658	3.8487	3.8487	7.7955	7.7955
H8	6.7843	1.1102	4.8226	3.3985	5.2151	2.1702	7.2735		7.2439	7.2439	4.9551	4.9551	5.4249	5.4249	1.7996	1.7996
H9	1.1124	6.9241	2.8596	4.2644	2.2218	5.4437	1.8004	7.2439		1.8006	3.1397	2.5754	3.1861	2.6310	7.3393	7.5569
H10	1.1124	6.9241	2.8596	4.2644	2.2218	5.4437	1.8004	7.2439	1.8006		2.5754	3.1397	2.6310	3.1861	7.5569	7.3393
H11	2.2158	4.8854	2.2019	2.7869	1.1127	3.5791	2.5658	4.9551	3.1397	2.5754		1.7911	2.5520	3.1184	5.6692	5.3772
H12	2.2158	4.8854	2.2019	2.7869	1.1127	3.5791	2.5658	4.9551	2.5754	3.1397	1.7911		3.1184	2.5520	5.3772	5.6692
H13	2.8278	4.8212	1.1136	2.1577	2.2100	3.3626	3.8487	5.4249	3.1861	2.6310	2.5520	3.1184		1.7932	5.3960	5.0880
H14	2.8278	4.8212	1.1136	2.1577	2.2100	3.3626	3.8487	5.4249	2.6310	3.1861	3.1184	2.5520	1.7932		5.0880	5.3960
H15	7.1138	1.1100	4.7928	3.3203	5.6174	2.1713	7.7955	1.7996	7.3393	7.5569	5.6692	5.3772	5.3960	5.0880		1.8006
H16	7.1138	1.1100	4.7928	3.3203	5.6174	2.1713	7.7955	1.7996	7.5569	7.3393	5.3772	5.6692	5.0880	5.3960	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.647	C1	C5	H11	110.244
C1	C5	H12	110.244	C2	C6	C4	172.308
C3	C4	C6	169.466	C3	C5	H11	108.692
C3	C5	H12	108.692	C4	C3	C5	111.958
C4	C3	H13	109.505	C4	C3	H14	109.505
C5	C1	H7	110.943	C5	C1	H9	110.721
C5	C1	H10	110.721	C5	C3	H13	109.255
C5	C3	H14	109.255	C6	C2	H8	110.525
C6	C2	H15	110.624	C6	C2	H16	110.624
H7	C1	H9	108.143	H7	C1	H10	108.143
H8	C2	H15	108.293	H8	C2	H16	108.293
H9	C1	H10	108.061	H11	C5	H12	107.197
H13	C3	H14	107.247	H15	C2	H16	108.399

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

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