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	hartrees
Energy at 0K	-234.633142
Energy at 298.15K	-234.642466
HF Energy	-234.633142
Nuclear repulsion energy	210.196395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3384	60.46
2	A'	3102	2993	41.45
3	A'	3037	2931	50.44
4	A'	3027	2921	25.68
5	A'	3016	2910	21.43
6	A'	3013	2907	14.17
7	A'	2222	2144	6.07
8	A'	1522	1469	2.43
9	A'	1509	1456	0.44
10	A'	1497	1445	0.51
11	A'	1481	1430	1.04
12	A'	1418	1369	1.07
13	A'	1388	1339	0.95
14	A'	1351	1304	2.79
15	A'	1268	1224	10.50
16	A'	1120	1081	2.10
17	A'	1059	1022	0.18
18	A'	1020	984	0.83
19	A'	946	913	0.42
20	A'	899	868	2.20
21	A'	631	609	45.56
22	A'	505	487	3.45
23	A'	374	361	0.01
24	A'	263	254	0.64
25	A'	115	111	0.02
26	A"	3099	2990	74.42
27	A"	3083	2975	24.06
28	A"	3047	2941	0.20
29	A"	3040	2934	10.27
30	A"	1513	1460	4.95
31	A"	1329	1282	0.07
32	A"	1312	1266	0.54
33	A"	1241	1198	0.01
34	A"	1129	1089	0.19
35	A"	925	893	0.10
36	A"	782	755	0.77
37	A"	726	701	2.24
38	A"	617	596	45.23
39	A"	343	331	3.10
40	A"	246	237	0.04
41	A"	115	111	0.01
42	A"	89	86	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.313	2.605	0.000
H2	2.313	3.049	0.000
H3	0.781	2.974	0.884
H4	0.781	2.974	-0.884
C5	1.384	1.075	0.000
H6	1.948	0.733	0.879
H7	1.948	0.733	-0.879
C8	0.000	0.418	0.000
H9	-0.570	0.745	0.878
H10	-0.570	0.745	-0.878
C11	0.082	-1.122	0.000
H12	0.649	-1.458	0.878
H13	0.649	-1.458	-0.878
C14	-2.325	-2.266	0.000
H15	-3.288	-2.713	0.000
C16	-1.229	-1.764	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0947	1.0960	1.0960	1.5316	2.1630	2.1630	2.5502	2.7879	2.7879	3.9245	4.2094	4.2094	6.0785	7.0317	5.0541
H2	1.0947		1.7705	1.7705	2.1820	2.5039	2.5039	3.5032	3.7935	3.7935	4.7302	4.8844	4.8844	7.0536	8.0359	5.9759
H3	1.0960	1.7705		1.7688	2.1804	2.5269	3.0811	2.8153	2.6067	3.1465	4.2485	4.4346	4.7719	6.1549	7.0489	5.2224
H4	1.0960	1.7705	1.7688		2.1804	3.0811	2.5269	2.8153	3.1465	2.6067	4.2485	4.7719	4.4346	6.1549	7.0489	5.2224
C5	1.5316	2.1820	2.1804	2.1804		1.0985	1.0985	1.5321	2.1674	2.1674	2.5536	2.7799	2.7799	4.9913	6.0149	3.8583
H6	2.1630	2.5039	2.5269	3.0811	1.0985		1.7571	2.1602	2.5180	3.0701	2.7739	2.5475	3.0943	5.2934	6.3298	4.1352
H7	2.1630	2.5039	3.0811	2.5269	1.0985	1.7571		2.1602	3.0701	2.5180	2.7739	3.0943	2.5475	5.2934	6.3298	4.1352
C8	2.5502	3.5032	2.8153	2.8153	1.5321	2.1602	2.1602		1.0963	1.0963	1.5424	2.1711	2.1711	3.5505	4.5405	2.5044
H9	2.7879	3.7935	2.6067	3.1465	2.1674	2.5180	3.0701	1.0963		1.7557	2.1636	2.5180	3.0696	3.5934	4.4853	2.7386
H10	2.7879	3.7935	3.1465	2.6067	2.1674	3.0701	2.5180	1.0963	1.7557		2.1636	3.0696	2.5180	3.5934	4.4853	2.7386
C11	3.9245	4.7302	4.2485	4.2485	2.5536	2.7739	2.7739	1.5424	2.1636	2.1636		1.0978	1.0978	2.6647	3.7271	1.4598
H12	4.2094	4.8844	4.4346	4.7719	2.7799	2.5475	3.0943	2.1711	2.5180	3.0696	1.0978		1.7557	3.2040	4.2245	2.0953
H13	4.2094	4.8844	4.7719	4.4346	2.7799	3.0943	2.5475	2.1711	3.0696	2.5180	1.0978	1.7557		3.2040	4.2245	2.0953
C14	6.0785	7.0536	6.1549	6.1549	4.9913	5.2934	5.2934	3.5505	3.5934	3.5934	2.6647	3.2040	3.2040		1.0623	1.2052
H15	7.0317	8.0359	7.0489	7.0489	6.0149	6.3298	6.3298	4.5405	4.4853	4.4853	3.7271	4.2245	4.2245	1.0623		2.2675
C16	5.0541	5.9759	5.2224	5.2224	3.8583	4.1352	4.1352	2.5044	2.7386	2.7386	1.4598	2.0953	2.0953	1.2052	2.2675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.559	C1	C5	H7	109.559
C1	C5	C8	112.691	H2	C1	H3	107.832
H2	C1	H4	107.832	H2	C1	C5	111.275
H3	C1	H4	107.588	H3	C1	C5	111.075
H4	C1	C5	111.075	C5	C8	H9	109.989
C5	C8	H10	109.989	C5	C8	C11	112.313
H6	C5	H7	106.222	H6	C5	C8	109.302
H7	C5	C8	109.302	C8	C11	H12	109.484
C8	C11	H13	109.484	C8	C11	C16	113.036
H9	C8	H10	106.400	H9	C8	C11	108.983
H10	C8	C11	108.983	C11	C16	C14	178.490
H12	C11	H13	106.196	H12	C11	C16	109.205
H13	C11	C16	109.205	H15	C14	C16	179.666

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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