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	hartrees
Energy at 0K	-231.604974
Energy at 298.15K	-231.613346
Nuclear repulsion energy	201.969214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	3122	5.99
2	A	3372	3120	3.15
3	A	3345	3095	1.67
4	A	3329	3080	0.29
5	A	3328	3079	0.29
6	A	3292	3046	0.78
7	A	3244	3002	5.04
8	A	3210	2970	3.34
9	A	3200	2961	3.85
10	A	3183	2945	4.86
11	A	2461	2277	0.06
12	A	1651	1528	2.29
13	A	1643	1520	3.64
14	A	1626	1505	0.22
15	A	1616	1496	4.70
16	A	1616	1495	4.65
17	A	1602	1482	1.83
18	A	1529	1415	0.20
19	A	1520	1406	8.68
20	A	1462	1353	2.44
21	A	1382	1278	0.03
22	A	1371	1269	27.61
23	A	1325	1226	0.03
24	A	1181	1092	7.91
25	A	1180	1092	1.16
26	A	1155	1069	2.48
27	A	1109	1026	2.50
28	A	1109	1026	2.74
29	A	1073	993	0.63
30	A	930	860	2.52
31	A	923	854	0.22
32	A	774	716	6.11
33	A	769	712	0.15
34	A	472	437	0.62
35	A	367	340	0.00
36	A	331	306	0.18
37	A	271	250	2.27
38	A	213	197	1.80
39	A	210	194	2.20
40	A	98	91	0.92
41	A	74	69	0.14
42	A	22	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-3.148	0.166	0.000
C2	3.401	0.292	0.000
C3	-0.694	-0.729	-0.000
C4	0.767	-0.377	0.000
C5	-1.628	0.552	-0.000
C6	1.948	-0.074	0.000
H7	-3.777	1.079	0.000
H8	3.534	1.393	-0.088
H9	-3.402	-0.431	0.899
H10	-3.402	-0.431	-0.899
H11	-1.397	1.167	-0.897
H12	-1.397	1.167	0.897
H13	-0.929	-1.350	-0.897
H14	-0.929	-1.350	0.897
H15	3.895	-0.039	0.941
H16	3.932	-0.186	-0.853

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.5503	2.6125	3.9530	1.5684	5.1019	1.1088	6.7942	1.1087	1.1087	2.2077	2.2077	2.8335	2.8335	7.1088	7.1401
C2	6.5503		4.2199	2.7172	5.0357	1.4981	7.2209	1.1130	6.8994	6.8995	4.9584	4.9584	4.7168	4.7168	1.1130	1.1130
C3	2.6125	4.2199		1.5029	1.5856	2.7218	3.5743	4.7311	2.8684	2.8684	2.2119	2.2119	1.1161	1.1161	4.7348	4.7350
C4	3.9530	2.7172	1.5029		2.5692	1.2190	4.7719	3.2855	4.2649	4.2649	2.8054	2.8054	2.1515	2.1515	3.2836	3.2833
C5	1.5684	5.0357	1.5856	2.5692		3.6305	2.2126	5.2306	2.2182	2.2182	1.1116	1.1116	2.2163	2.2163	5.6339	5.6734
C6	5.1019	1.4981	2.7218	1.2190	3.6305		5.8400	2.1621	5.4362	5.4363	3.6784	3.6784	3.2727	3.2727	2.1627	2.1626
H7	1.1088	7.2209	3.5743	4.7719	2.2126	5.8400		7.3178	1.7978	1.7978	2.5452	2.5451	3.8494	3.8494	7.8101	7.8586
H8	6.7942	1.1130	4.7311	3.2855	5.2306	2.1621	7.3178		7.2387	7.2169	5.0013	5.0326	5.3007	5.3303	1.8001	1.8000
H9	1.1087	6.8994	2.8684	4.2649	2.2182	5.4362	1.7978	7.2387		1.7977	3.1303	2.5641	3.1909	2.6376	7.3072	7.5438
H10	1.1087	6.8995	2.8684	4.2649	2.2182	5.4363	1.7978	7.2169	1.7977		2.5641	3.1303	2.6376	3.1909	7.5351	7.3377
H11	2.2077	4.9584	2.2119	2.8054	1.1116	3.6784	2.5452	5.0013	3.1303	2.5641		1.7934	2.5602	3.1260	5.7300	5.4979
H12	2.2077	4.9584	2.2119	2.8054	1.1116	3.6784	2.5451	5.0326	2.5641	3.1303	1.7934		3.1260	2.5602	5.4276	5.7695
H13	2.8335	4.7168	1.1161	2.1515	2.2163	3.2727	3.8494	5.3007	3.1909	2.6376	2.5602	3.1260		1.7939	5.3261	4.9986
H14	2.8335	4.7168	1.1161	2.1515	2.2163	3.2727	3.8494	5.3303	2.6376	3.1909	3.1260	2.5602	1.7939		4.9993	5.2960
H15	7.1088	1.1130	4.7348	3.2836	5.6339	2.1627	7.8101	1.8001	7.3072	7.5351	5.7300	5.4276	5.3261	4.9993		1.8002
H16	7.1401	1.1130	4.7350	3.2833	5.6734	2.1626	7.8586	1.8000	7.5438	7.3377	5.4979	5.7695	4.9986	5.2960	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.857	C1	C5	H11	109.753
C1	C5	H12	109.753	C2	C6	C4	179.736
C3	C4	C6	179.149	C3	C5	H11	108.916
C3	C5	H12	108.916	C4	C3	C5	112.560
C4	C3	H13	109.588	C4	C3	H14	109.587
C5	C1	H7	110.298	C5	C1	H9	110.735
C5	C1	H10	110.735	C5	C3	H13	108.998
C5	C3	H14	108.997	C6	C2	H8	110.936
C6	C2	H15	110.981	C6	C2	H16	110.975
H7	C1	H9	108.331	H7	C1	H10	108.331
H8	C2	H15	107.934	H8	C2	H16	107.931
H9	C1	H10	108.329	H11	C5	H12	107.542
H13	C3	H14	106.950	H15	C2	H16	107.949

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

using model chemistry: BLYP/STO-3G

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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Number	Element	Mulliken
1	C	-0.212
2	C	-0.220
3	C	-0.134
4	C	-0.066
5	C	-0.118
6	C	-0.064
7	H	0.073
8	H	0.093
9	H	0.071
10	H	0.071
11	H	0.074
12	H	0.074
13	H	0.086
14	H	0.086
15	H	0.093
16	H	0.093

	x	y	z	Total
	-0.124	0.115	-0.000	0.169
CHELPG
AIM
ESP

	x	y	z
x	8.572	0.740	-0.001
y	0.740	3.770	0.000
z	-0.001	0.000	3.493

<r²>	304.211
(<r²>)^1/2	17.442

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

using model chemistry: BLYP/STO-3G

States and conformations

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