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	hartrees
Energy at 0K	-233.819396
Energy at 298.15K	-233.828687
HF Energy	-232.982131
Nuclear repulsion energy	210.623744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3322	55.03
2	A'	3222	3018	30.09
3	A'	3129	2930	54.99
4	A'	3125	2927	16.13
5	A'	3115	2917	4.91
6	A'	3114	2916	12.72
7	A'	2167	2029	0.32
8	A'	1568	1468	3.25
9	A'	1555	1456	0.94
10	A'	1544	1446	0.39
11	A'	1532	1434	0.95
12	A'	1466	1373	1.70
13	A'	1446	1354	1.57
14	A'	1394	1306	2.68
15	A'	1304	1221	5.30
16	A'	1160	1086	2.29
17	A'	1110	1040	0.18
18	A'	1067	999	0.93
19	A'	971	909	0.42
20	A'	934	874	2.79
21	A'	570	534	48.15
22	A'	483	452	1.54
23	A'	392	367	0.04
24	A'	264	247	0.19
25	A'	115	108	0.01
26	A"	3220	3015	42.54
27	A"	3190	2988	38.90
28	A"	3165	2964	0.08
29	A"	3159	2959	5.90
30	A"	1560	1461	5.74
31	A"	1367	1280	0.06
32	A"	1352	1266	0.85
33	A"	1282	1200	0.03
34	A"	1163	1090	0.06
35	A"	960	899	0.13
36	A"	814	762	0.53
37	A"	750	702	1.97
38	A"	552	517	48.28
39	A"	301	282	0.35
40	A"	258	241	0.04
41	A"	116	109	0.01
42	A"	90	84	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.242	2.625	0.000
H2	2.223	3.099	0.000
H3	0.701	2.972	0.881
H4	0.701	2.972	-0.881
C5	1.359	1.105	0.000
H6	1.928	0.780	0.875
H7	1.928	0.780	-0.875
C8	0.000	0.414	0.000
H9	-0.573	0.726	0.876
H10	-0.573	0.726	-0.876
C11	0.119	-1.114	0.000
H12	0.690	-1.434	0.875
H13	0.690	-1.434	-0.875
C14	-2.282	-2.316	0.000
H15	-3.236	-2.783	0.000
C16	-1.184	-1.781	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0893	1.0900	1.0900	1.5245	2.1541	2.1541	2.5363	2.7695	2.7695	3.9044	4.1891	4.1891	6.0688	7.0211	5.0297
H2	1.0893		1.7625	1.7625	2.1728	2.4961	2.4961	3.4859	3.7706	3.7706	4.7093	4.8646	4.8646	7.0436	8.0245	5.9515
H3	1.0900	1.7625		1.7616	2.1662	2.5112	3.0644	2.7948	2.5825	3.1234	4.2203	4.4059	4.7430	6.1346	7.0279	5.1882
H4	1.0900	1.7625	1.7616		2.1662	3.0644	2.5112	2.7948	3.1234	2.5825	4.2203	4.7430	4.4059	6.1346	7.0279	5.1882
C5	1.5245	2.1728	2.1662	2.1662		1.0932	1.0932	1.5249	2.1554	2.1554	2.5424	2.7680	2.7680	4.9961	6.0192	3.8468
H6	2.1541	2.4961	2.5112	3.0644	1.0932		1.7510	2.1486	2.5015	3.0537	2.7616	2.5366	3.0822	5.2984	6.3344	4.1243
H7	2.1541	2.4961	3.0644	2.5112	1.0932	1.7510		2.1486	3.0537	2.5015	2.7616	3.0822	2.5366	5.2984	6.3344	4.1243
C8	2.5363	3.4859	2.7948	2.7948	1.5249	2.1486	2.1486		1.0925	1.0925	1.5327	2.1581	2.1581	3.5577	4.5485	2.4936
H9	2.7695	3.7706	2.5825	3.1234	2.1554	2.5015	3.0537	1.0925		1.7521	2.1524	2.5024	3.0544	3.5969	4.4907	2.7245
H10	2.7695	3.7706	3.1234	2.5825	2.1554	3.0537	2.5015	1.0925	1.7521		2.1524	3.0544	2.5024	3.5969	4.4907	2.7245
C11	3.9044	4.7093	4.2203	4.2203	2.5424	2.7616	2.7616	1.5327	2.1524	2.1524		1.0931	1.0931	2.6850	3.7471	1.4641
H12	4.1891	4.8646	4.4059	4.7430	2.7680	2.5366	3.0822	2.1581	2.5024	3.0544	1.0931		1.7509	3.2217	4.2429	2.0980
H13	4.1891	4.8646	4.7430	4.4059	2.7680	3.0822	2.5366	2.1581	3.0544	2.5024	1.0931	1.7509		3.2217	4.2429	2.0980
C14	6.0688	7.0436	6.1346	6.1346	4.9961	5.2984	5.2984	3.5577	3.5969	3.5969	2.6850	3.2217	3.2217		1.0621	1.2211
H15	7.0211	8.0245	7.0279	7.0279	6.0192	6.3344	6.3344	4.5485	4.4907	4.4907	3.7471	4.2429	4.2429	1.0621		2.2832
C16	5.0297	5.9515	5.1882	5.1882	3.8468	4.1243	4.1243	2.4936	2.7245	2.7245	1.4641	2.0980	2.0980	1.2211	2.2832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.654	C1	C5	H7	109.654
C1	C5	C8	112.553	H2	C1	H3	107.949
H2	C1	H4	107.949	H2	C1	C5	111.378
H3	C1	H4	107.814	H3	C1	C5	110.804
H4	C1	C5	110.804	C5	C8	H9	109.769
C5	C8	H10	109.769	C5	C8	C11	112.505
H6	C5	H7	106.417	H6	C5	C8	109.187
H7	C5	C8	109.187	C8	C11	H12	109.407
C8	C11	H13	109.407	C8	C11	C16	112.609
H9	C8	H10	106.620	H9	C8	C11	109.000
H10	C8	C11	109.000	C11	C16	C14	178.915
H12	C11	H13	106.429	H12	C11	C16	109.399
H13	C11	C16	109.399	H15	C14	C16	179.902

All results from a given calculation for C₆H₁₀ (1-Hexyne)

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

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 (1-Hexyne)

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

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)