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	hartrees
Energy at 0K	-233.814364
Energy at 298.15K	-233.823749
HF Energy	-232.982922
Nuclear repulsion energy	209.303645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3333	61.83
2	A'	3179	3028	27.71
3	A'	3083	2937	52.42
4	A'	3079	2933	21.25
5	A'	3076	2930	1.79
6	A'	3070	2924	17.50
7	A'	2134	2033	1.02
8	A'	1506	1434	4.51
9	A'	1493	1422	1.19
10	A'	1483	1412	0.44
11	A'	1470	1401	1.41
12	A'	1414	1347	1.32
13	A'	1404	1337	2.01
14	A'	1352	1288	2.12
15	A'	1263	1203	6.79
16	A'	1137	1083	1.60
17	A'	1102	1050	0.21
18	A'	1061	1010	1.07
19	A'	961	915	0.57
20	A'	919	876	2.34
21	A'	613	584	40.38
22	A'	501	477	2.79
23	A'	388	369	0.04
24	A'	266	253	0.87
25	A'	116	111	0.05
26	A"	3176	3025	39.44
27	A"	3149	2999	35.69
28	A"	3128	2979	0.40
29	A"	3117	2969	4.32
30	A"	1497	1426	6.85
31	A"	1329	1266	0.09
32	A"	1314	1252	0.54
33	A"	1241	1182	0.03
34	A"	1132	1078	0.17
35	A"	932	888	0.13
36	A"	794	756	0.54
37	A"	742	707	2.20
38	A"	610	581	37.93
39	A"	328	312	3.99
40	A"	259	247	0.07
41	A"	118	112	0.00
42	A"	91	87	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.238	2.639	0.000
H2	2.227	3.125	0.000
H3	0.689	2.988	0.891
H4	0.689	2.988	-0.891
C5	1.362	1.114	0.000
H6	1.939	0.786	0.885
H7	1.939	0.786	-0.885
C8	0.000	0.416	0.000
H9	-0.582	0.729	0.886
H10	-0.582	0.729	-0.886
C11	0.126	-1.117	0.000
H12	0.702	-1.442	0.886
H13	0.702	-1.442	-0.886
C14	-2.289	-2.333	0.000
H15	-3.254	-2.808	0.000
C16	-1.182	-1.792	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1024	1.1035	1.1035	1.5304	2.1700	2.1700	2.5447	2.7834	2.7834	3.9174	4.2101	4.2101	6.0962	7.0602	5.0487
H2	1.1024		1.7833	1.7833	2.1897	2.5177	2.5177	3.5074	3.7976	3.7976	4.7343	4.8958	4.8958	7.0847	8.0775	5.9834
H3	1.1035	1.7833		1.7820	2.1821	2.5324	3.0933	2.8083	2.5924	3.1431	4.2387	4.4301	4.7731	6.1629	7.0665	5.2101
H4	1.1035	1.7833	1.7820		2.1821	3.0933	2.5324	2.8083	3.1431	2.5924	4.2387	4.7731	4.4301	6.1629	7.0665	5.2101
C5	1.5304	2.1897	2.1821	2.1821		1.1063	1.1063	1.5305	2.1712	2.1712	2.5505	2.7840	2.7840	5.0212	6.0570	3.8620
H6	2.1700	2.5177	2.5324	3.0933	1.1063		1.7710	2.1633	2.5216	3.0818	2.7735	2.5481	3.1032	5.3280	6.3768	4.1434
H7	2.1700	2.5177	3.0933	2.5324	1.1063	1.7710		2.1633	3.0818	2.5216	2.7735	3.1032	2.5481	5.3280	6.3768	4.1434
C8	2.5447	3.5074	2.8083	2.8083	1.5305	2.1633	2.1633		1.1056	1.1056	1.5382	2.1743	2.1743	3.5773	4.5804	2.5042
H9	2.7834	3.7976	2.5924	3.1431	2.1712	2.5216	3.0818	1.1056		1.7725	2.1668	2.5219	3.0822	3.6160	4.5202	2.7386
H10	2.7834	3.7976	3.1431	2.5924	2.1712	3.0818	2.5216	1.1056	1.7725		2.1668	3.0822	2.5219	3.6160	4.5202	2.7386
C11	3.9174	4.7343	4.2387	4.2387	2.5505	2.7735	2.7735	1.5382	2.1668	2.1668		1.1052	1.1052	2.7039	3.7792	1.4716
H12	4.2101	4.8958	4.4301	4.7731	2.7840	2.5481	3.1032	2.1743	2.5219	3.0822	1.1052		1.7715	3.2441	4.2777	2.1107
H13	4.2101	4.8958	4.7731	4.4301	2.7840	3.1032	2.5481	2.1743	3.0822	2.5219	1.1052	1.7715		3.2441	4.2777	2.1107
C14	6.0962	7.0847	6.1629	6.1629	5.0212	5.3280	5.3280	3.5773	3.6160	3.6160	2.7039	3.2441	3.2441		1.0753	1.2324
H15	7.0602	8.0775	7.0665	7.0665	6.0570	6.3768	6.3768	4.5804	4.5202	4.5202	3.7792	4.2777	4.2777	1.0753		2.3078
C16	5.0487	5.9834	5.2101	5.2101	3.8620	4.1434	4.1434	2.5042	2.7386	2.7386	1.4716	2.1107	2.1107	1.2324	2.3078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.725	C1	C5	H7	109.725
C1	C5	C8	112.476	H2	C1	H3	107.890
H2	C1	H4	107.890	H2	C1	C5	111.513
H3	C1	H4	107.695	H3	C1	C5	110.849
H4	C1	C5	110.849	C5	C8	H9	109.849
C5	C8	H10	109.849	C5	C8	C11	112.431
H6	C5	H7	106.337	H6	C5	C8	109.194
H7	C5	C8	109.194	C8	C11	H12	109.590
C8	C11	H13	109.590	C8	C11	C16	112.597
H9	C8	H10	106.564	H9	C8	C11	108.984
H10	C8	C11	108.984	C11	C16	C14	178.758
H12	C11	H13	106.537	H12	C11	C16	109.171
H13	C11	C16	109.171	H15	C14	C16	179.862

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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