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	hartrees
Energy at 0K	-233.785137
Energy at 298.15K	-233.794426
HF Energy	-232.967296
Nuclear repulsion energy	210.314567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3317	51.58
2	A'	3179	2984	32.72
3	A'	3102	2912	50.16
4	A'	3097	2907	16.17
5	A'	3091	2901	5.98
6	A'	3084	2895	14.84
7	A'	2288	2147	1.11
8	A'	1573	1476	5.82
9	A'	1560	1464	0.90
10	A'	1553	1458	1.00
11	A'	1543	1449	1.18
12	A'	1477	1386	2.92
13	A'	1464	1374	1.94
14	A'	1406	1320	2.17
15	A'	1312	1232	3.03
16	A'	1163	1092	3.02
17	A'	1111	1043	0.19
18	A'	1071	1005	0.87
19	A'	974	914	0.51
20	A'	936	878	3.21
21	A'	574	539	52.65
22	A'	486	456	2.61
23	A'	394	370	0.06
24	A'	266	250	0.11
25	A'	116	109	0.02
26	A"	3175	2980	50.56
27	A"	3152	2959	35.61
28	A"	3127	2935	0.02
29	A"	3118	2926	6.61
30	A"	1560	1464	7.21
31	A"	1369	1285	0.04
32	A"	1355	1272	0.82
33	A"	1286	1207	0.05
34	A"	1168	1097	0.08
35	A"	966	906	0.18
36	A"	819	768	0.63
37	A"	751	705	2.53
38	A"	553	519	54.76
39	A"	307	289	0.26
40	A"	253	237	0.02
41	A"	116	109	0.00
42	A"	90	84	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.277	2.616	0.000
H2	2.270	3.076	0.000
H3	0.740	2.974	0.885
H4	0.740	2.974	-0.885
C5	1.372	1.090	0.000
H6	1.940	0.757	0.879
H7	1.940	0.757	-0.879
C8	0.000	0.417	0.000
H9	-0.572	0.738	0.879
H10	-0.572	0.738	-0.879
C11	0.103	-1.116	0.000
H12	0.671	-1.446	0.878
H13	0.671	-1.446	-0.878
C14	-2.301	-2.295	0.000
H15	-3.260	-2.760	0.000
C16	-1.212	-1.773	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0943	1.0952	1.0952	1.5285	2.1607	2.1607	2.5433	2.7784	2.7784	3.9119	4.2000	4.2000	6.0760	7.0345	5.0457
H2	1.0943		1.7706	1.7706	2.1792	2.5023	2.5023	3.4966	3.7839	3.7839	4.7187	4.8765	4.8765	7.0527	8.0399	5.9699
H3	1.0952	1.7706		1.7695	2.1747	2.5209	3.0764	2.8051	2.5923	3.1353	4.2319	4.4203	4.7590	6.1469	7.0464	5.2079
H4	1.0952	1.7706	1.7695		2.1747	3.0764	2.5209	2.8051	3.1353	2.5923	4.2319	4.7590	4.4203	6.1469	7.0464	5.2079
C5	1.5285	2.1792	2.1747	2.1747		1.0979	1.0979	1.5289	2.1628	2.1628	2.5451	2.7745	2.7745	4.9953	6.0237	3.8573
H6	2.1607	2.5023	2.5209	3.0764	1.0979		1.7572	2.1564	2.5119	3.0657	2.7660	2.5420	3.0901	5.2978	6.3385	4.1359
H7	2.1607	2.5023	3.0764	2.5209	1.0979	1.7572		2.1564	3.0657	2.5119	2.7660	3.0901	2.5420	5.2978	6.3385	4.1359
C8	2.5433	3.4966	2.8051	2.8051	1.5289	2.1564	2.1564		1.0968	1.0968	1.5355	2.1660	2.1660	3.5561	4.5517	2.5026
H9	2.7784	3.7839	2.5923	3.1353	2.1628	2.5119	3.0657	1.0968		1.7578	2.1593	2.5130	3.0664	3.5997	4.4978	2.7359
H10	2.7784	3.7839	3.1353	2.5923	2.1628	3.0657	2.5119	1.0968	1.7578		2.1593	3.0664	2.5130	3.5997	4.4978	2.7359
C11	3.9119	4.7187	4.2319	4.2319	2.5451	2.7660	2.7660	1.5355	2.1593	2.1593		1.0971	1.0971	2.6776	3.7437	1.4704
H12	4.2000	4.8765	4.4203	4.7590	2.7745	2.5420	3.0901	2.1660	2.5130	3.0664	1.0971		1.7566	3.2133	4.2371	2.1037
H13	4.2000	4.8765	4.7590	4.4203	2.7745	3.0901	2.5420	2.1660	3.0664	2.5130	1.0971	1.7566		3.2133	4.2371	2.1037
C14	6.0760	7.0527	6.1469	6.1469	4.9953	5.2978	5.2978	3.5561	3.5997	3.5997	2.6776	3.2133	3.2133		1.0660	1.2073
H15	7.0345	8.0399	7.0464	7.0464	6.0237	6.3385	6.3385	4.5517	4.4978	4.4978	3.7437	4.2371	4.2371	1.0660		2.2733
C16	5.0457	5.9699	5.2079	5.2079	3.8573	4.1359	4.1359	2.5026	2.7359	2.7359	1.4704	2.1037	2.1037	1.2073	2.2733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.614	C1	C5	H7	109.614
C1	C5	C8	112.580	H2	C1	H3	107.931
H2	C1	H4	107.931	H2	C1	C5	111.295
H3	C1	H4	107.777	H3	C1	C5	110.882
H4	C1	C5	110.882	C5	C8	H9	109.824
C5	C8	H10	109.824	C5	C8	C11	112.310
H6	C5	H7	106.315	H6	C5	C8	109.260
H7	C5	C8	109.260	C8	C11	H12	109.600
C8	C11	H13	109.600	C8	C11	C16	112.707
H9	C8	H10	106.519	H9	C8	C11	109.096
H10	C8	C11	109.096	C11	C16	C14	179.065
H12	C11	H13	106.370	H12	C11	C16	109.181
H13	C11	C16	109.181	H15	C14	C16	179.772

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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