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	hartrees
Energy at 0K	-232.228358
Energy at 298.15K	-232.237711
HF Energy	-231.679326
Nuclear repulsion energy	208.542013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3314	43.64
2	A'	3155	3002	29.27
3	A'	3091	2940	36.85
4	A'	3081	2931	16.90
5	A'	3075	2925	8.92
6	A'	3073	2923	6.18
7	A'	2132	2029	0.07
8	A'	1607	1529	5.17
9	A'	1595	1517	2.55
10	A'	1585	1508	0.27
11	A'	1573	1497	1.29
12	A'	1493	1421	3.80
13	A'	1431	1361	0.52
14	A'	1409	1340	3.43
15	A'	1340	1275	0.86
16	A'	1157	1100	6.78
17	A'	1050	999	0.09
18	A'	1002	953	0.76
19	A'	941	895	0.46
20	A'	895	852	4.23
21	A'	617	587	54.47
22	A'	497	472	1.88
23	A'	388	369	0.17
24	A'	259	247	0.77
25	A'	114	108	0.13
26	A"	3159	3005	57.76
27	A"	3143	2990	13.42
28	A"	3113	2961	0.02
29	A"	3107	2956	5.01
30	A"	1603	1525	7.07
31	A"	1394	1326	0.01
32	A"	1382	1315	1.03
33	A"	1312	1248	0.15
34	A"	1196	1137	0.05
35	A"	992	944	0.53
36	A"	833	792	0.61
37	A"	757	720	3.73
38	A"	615	585	52.80
39	A"	303	288	2.96
40	A"	252	240	0.18
41	A"	119	113	0.00
42	A"	89	85	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.275	2.646	0.000
H2	2.266	3.114	0.000
H3	0.731	2.986	0.888
H4	0.731	2.986	-0.888
C5	1.391	1.100	0.000
H6	1.952	0.773	0.885
H7	1.952	0.773	-0.885
C8	0.000	0.420	0.000
H9	-0.564	0.738	0.886
H10	-0.564	0.738	-0.886
C11	0.111	-1.134	0.000
H12	0.678	-1.451	0.886
H13	0.678	-1.451	-0.886
C14	-2.321	-2.318	0.000
H15	-3.285	-2.772	0.000
C16	-1.219	-1.787	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0954	1.0956	1.0956	1.5503	2.1799	2.1799	2.5653	2.7945	2.7945	3.9555	4.2342	4.2342	6.1305	7.0813	5.0866
H2	1.0954		1.7778	1.7778	2.1951	2.5223	2.5223	3.5197	3.7996	3.7996	4.7630	4.9134	4.9134	7.1098	8.0897	6.0133
H3	1.0956	1.7778		1.7767	2.1863	2.5274	3.0876	2.8116	2.5944	3.1430	4.2598	4.4370	4.7786	6.1840	7.0755	5.2317
H4	1.0956	1.7778	1.7767		2.1863	3.0876	2.5274	2.8116	3.1430	2.5944	4.2598	4.7786	4.4370	6.1840	7.0755	5.2317
C5	1.5503	2.1951	2.1863	2.1863		1.0979	1.0979	1.5486	2.1768	2.1768	2.5752	2.7933	2.7933	5.0470	6.0709	3.8923
H6	2.1799	2.5223	2.5274	3.0876	1.0979		1.7705	2.1723	2.5161	3.0769	2.7945	2.5629	3.1153	5.3481	6.3852	4.1704
H7	2.1799	2.5223	3.0876	2.5274	1.0979	1.7705		2.1723	3.0769	2.5161	2.7945	3.1153	2.5629	5.3481	6.3852	4.1704
C8	2.5653	3.5197	2.8116	2.8116	1.5486	2.1723	2.1723		1.0969	1.0969	1.5583	2.1786	2.1786	3.5902	4.5801	2.5215
H9	2.7945	3.7996	2.5944	3.1430	2.1768	2.5161	3.0769	1.0969		1.7716	2.1778	2.5163	3.0775	3.6350	4.5280	2.7544
H10	2.7945	3.7996	3.1430	2.5944	2.1768	3.0769	2.5161	1.0969	1.7716		2.1778	3.0775	2.5163	3.6350	4.5280	2.7544
C11	3.9555	4.7630	4.2598	4.2598	2.5752	2.7945	2.7945	1.5583	2.1778	2.1778		1.0986	1.0986	2.7054	3.7699	1.4816
H12	4.2342	4.9134	4.4370	4.7786	2.7933	2.5629	3.1153	2.1786	2.5163	3.0775	1.0986		1.7719	3.2456	4.2699	2.1206
H13	4.2342	4.9134	4.7786	4.4370	2.7933	3.1153	2.5629	2.1786	3.0775	2.5163	1.0986	1.7719		3.2456	4.2699	2.1206
C14	6.1305	7.1098	6.1840	6.1840	5.0470	5.3481	5.3481	3.5902	3.6350	3.6350	2.7054	3.2456	3.2456		1.0645	1.2237
H15	7.0813	8.0897	7.0755	7.0755	6.0709	6.3852	6.3852	4.5801	4.5280	4.5280	3.7699	4.2699	4.2699	1.0645		2.2883
C16	5.0866	6.0133	5.2317	5.2317	3.8923	4.1704	4.1704	2.5215	2.7544	2.7544	1.4816	2.1206	2.1206	1.2237	2.2883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.617	C1	C5	H7	109.617
C1	C5	C8	111.745	H2	C1	H3	108.469
H2	C1	H4	108.469	H2	C1	C5	110.961
H3	C1	H4	108.356	H3	C1	C5	110.256
H4	C1	C5	110.256	C5	C8	H9	109.557
C5	C8	H10	109.557	C5	C8	C11	111.959
H6	C5	H7	107.474	H6	C5	C8	109.144
H7	C5	C8	109.144	C8	C11	H12	108.937
C8	C11	H13	108.937	C8	C11	C16	112.058
H9	C8	H10	107.721	H9	C8	C11	108.974
H10	C8	C11	108.974	C11	C16	C14	179.605
H12	C11	H13	107.494	H12	C11	C16	109.651
H13	C11	C16	109.651	H15	C14	C16	179.447

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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