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	hartrees
Energy at 0K	-234.699213
Energy at 298.15K	-234.708145
HF Energy	-234.699213
Nuclear repulsion energy	206.633054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2987	35.54
2	A'	3075	2975	9.63
3	A'	3032	2934	31.87
4	A'	3022	2924	21.71
5	A'	3021	2923	44.81
6	A'	3003	2906	19.03
7	A'	2351	2274	0.03
8	A'	1509	1460	6.45
9	A'	1494	1445	0.69
10	A'	1481	1433	7.47
11	A'	1477	1429	1.67
12	A'	1417	1371	4.63
13	A'	1417	1371	0.47
14	A'	1383	1338	1.01
15	A'	1312	1269	10.51
16	A'	1161	1124	0.43
17	A'	1110	1074	1.59
18	A'	1057	1023	0.19
19	A'	1036	1002	1.13
20	A'	893	864	2.91
21	A'	766	741	0.19
22	A'	496	479	1.36
23	A'	341	330	0.37
24	A'	280	271	6.83
25	A'	101	98	2.13
26	A"	3083	2983	60.98
27	A"	3075	2975	9.93
28	A"	3058	2958	1.88
29	A"	3024	2926	5.22
30	A"	1501	1452	7.02
31	A"	1481	1433	7.13
32	A"	1326	1283	0.05
33	A"	1262	1221	0.03
34	A"	1126	1089	0.00
35	A"	1057	1022	0.26
36	A"	877	848	0.53
37	A"	743	719	2.13
38	A"	399	386	0.00
39	A"	239	231	0.11
40	A"	215	208	10.22
41	A"	83	80	0.40
42	A"	11	10	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.222	-2.824	0.000
C2	-1.730	2.848	0.000
C3	0.928	-0.294	0.000
C4	0.000	0.832	0.000
C5	0.230	-1.665	0.000
C6	-0.784	1.741	0.000
H7	0.706	-3.784	0.000
H8	-2.760	2.487	0.000
H9	1.867	-2.794	0.881
H10	1.867	-2.794	-0.881
H11	-0.421	-1.728	-0.874
H12	-0.421	-1.728	0.874
H13	1.583	-0.224	-0.874
H14	1.583	-0.224	0.874
H15	-1.599	3.479	0.882
H16	-1.599	3.479	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3943	2.5466	3.8541	1.5259	4.9865	1.0905	6.6376	1.0921	1.0921	2.1600	2.1600	2.7666	2.7666	6.9614	6.9614
C2	6.3943		4.1158	2.6570	4.9202	1.4558	7.0658	1.0917	6.7487	6.7487	4.8398	4.8398	4.6018	4.6018	1.0916	1.0916
C3	2.5466	4.1158		1.4590	1.5385	2.6601	3.4972	4.6190	2.8117	2.8117	2.1547	2.1547	1.0945	1.0945	4.6261	4.6261
C4	3.8541	2.6570	1.4590		2.5069	1.2012	4.6695	3.2182	4.1718	4.1718	2.7377	2.7377	2.0937	2.0937	3.2161	3.2161
C5	1.5259	4.9202	1.5385	2.5069		3.5539	2.1723	5.1159	2.1751	2.1751	1.0918	1.0918	2.1618	2.1618	5.5299	5.5299
C6	4.9865	1.4558	2.6601	1.2012	3.5539		5.7231	2.1114	5.3265	5.3265	3.5965	3.5965	3.1985	3.1985	2.1120	2.1120
H7	1.0905	7.0658	3.4972	4.6695	2.1723	5.7231		7.1651	1.7619	1.7619	2.5024	2.5024	3.7697	3.7697	7.6711	7.6711
H8	6.6376	1.0917	4.6190	3.2182	5.1159	2.1114	7.1651		7.0757	7.0757	4.8991	4.8991	5.1934	5.1934	1.7630	1.7630
H9	1.0921	6.7487	2.8117	4.1718	2.1751	5.3265	1.7619	7.0757		1.7624	3.0743	2.5239	3.1253	2.5857	7.1665	7.3801
H10	1.0921	6.7487	2.8117	4.1718	2.1751	5.3265	1.7619	7.0757	1.7624		2.5239	3.0743	2.5857	3.1253	7.3801	7.1665
H11	2.1600	4.8398	2.1547	2.7377	1.0918	3.5965	2.5024	4.8991	3.0743	2.5239		1.7486	2.5064	3.0560	5.6202	5.3388
H12	2.1600	4.8398	2.1547	2.7377	1.0918	3.5965	2.5024	4.8991	2.5239	3.0743	1.7486		3.0560	2.5064	5.3388	5.6202
H13	2.7666	4.6018	1.0945	2.0937	2.1618	3.1985	3.7697	5.1934	3.1253	2.5857	2.5064	3.0560		1.7483	5.1884	4.8823
H14	2.7666	4.6018	1.0945	2.0937	2.1618	3.1985	3.7697	5.1934	2.5857	3.1253	3.0560	2.5064	1.7483		4.8823	5.1884
H15	6.9614	1.0916	4.6261	3.2161	5.5299	2.1120	7.6711	1.7630	7.1665	7.3801	5.6202	5.3388	5.1884	4.8823		1.7632
H16	6.9614	1.0916	4.6261	3.2161	5.5299	2.1120	7.6711	1.7630	7.3801	7.1665	5.3388	5.6202	4.8823	5.1884	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.405	C1	C5	H11	110.100
C1	C5	H12	110.100	C2	C6	C4	179.728
C3	C4	C6	178.744	C3	C5	H11	108.817
C3	C5	H12	108.817	C4	C3	C5	113.482
C4	C3	H13	109.329	C4	C3	H14	109.329
C5	C1	H7	111.163	C5	C1	H9	111.290
C5	C1	H10	111.290	C5	C3	H13	109.211
C5	C3	H14	109.211	C6	C2	H8	111.152
C6	C2	H15	111.200	C6	C2	H16	111.200
H7	C1	H9	107.660	H7	C1	H10	107.660
H8	C2	H15	107.698	H8	C2	H16	107.698
H9	C1	H10	107.593	H11	C5	H12	106.409
H13	C3	H14	106.007	H15	C2	H16	107.720

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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