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	hartrees
Energy at 0K	-39.394427
Energy at 298.15K	-39.403681
HF Energy	-38.662867
Nuclear repulsion energy	114.509183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3317	52.13
2	A'	3179	3018	41.71
3	A'	3097	2940	58.87
4	A'	3089	2933	6.97
5	A'	3085	2929	15.49
6	A'	3081	2925	39.67
7	A'	2111	2004	1.80
8	A'	1533	1455	7.19
9	A'	1522	1445	1.86
10	A'	1515	1438	1.38
11	A'	1510	1433	1.13
12	A'	1447	1374	2.57
13	A'	1435	1362	2.73
14	A'	1375	1306	2.13
15	A'	1277	1212	4.47
16	A'	1145	1087	4.05
17	A'	1100	1045	0.32
18	A'	1056	1003	1.00
19	A'	952	904	0.33
20	A'	920	874	4.30
21	A'	638	606	80.82
22	A'	499	473	1.25
23	A'	386	367	0.05
24	A'	256	243	0.57
25	A'	106	101	0.03
26	A"	3182	3021	92.82
27	A"	3170	3010	26.72
28	A"	3152	2993	0.78
29	A"	3138	2979	3.78
30	A"	1529	1452	8.72
31	A"	1360	1291	0.03
32	A"	1341	1273	0.59
33	A"	1261	1197	0.06
34	A"	1137	1080	0.31
35	A"	941	893	0.30
36	A"	799	759	0.75
37	A"	734	697	3.62
38	A"	643	610	79.61
39	A"	279	265	2.73
40	A"	242	230	0.18
41	A"	117	111	0.01
42	A"	92	87	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.454	2.451	0.000
H2	2.488	2.840	0.000
H3	0.937	2.846	0.894
H4	0.937	2.846	-0.894
C5	1.438	0.905	0.000
H6	1.976	0.526	0.889
H7	1.976	0.526	-0.889
C8	0.000	0.344	0.000
H9	-0.547	0.710	0.889
H10	-0.547	0.710	-0.889
C11	-0.020	-1.205	0.000
H12	0.513	-1.586	0.890
H13	0.513	-1.586	-0.890
C14	-2.614	-2.109	0.000
H15	-3.633	-2.446	0.000
C16	-1.411	-1.733	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1048	1.1052	1.1052	1.5456	2.1840	2.1840	2.5594	2.7968	2.7968	3.9416	4.2391	4.2391	6.1100	7.0606	5.0704
H2	1.1048		1.7896	1.7896	2.2011	2.5312	2.5312	3.5236	3.8123	3.8123	4.7590	4.9270	4.9270	7.1071	8.0871	6.0090
H3	1.1052	1.7896		1.7871	2.1944	2.5423	3.1053	2.8170	2.6008	3.1532	4.2574	4.4519	4.7960	6.1610	7.0492	5.2229
H4	1.1052	1.7896	1.7871		2.1944	3.1053	2.5423	2.8170	3.1532	2.6008	4.2574	4.7960	4.4519	6.1610	7.0492	5.2229
C5	1.5456	2.2011	2.1944	2.1944		1.1071	1.1071	1.5431	2.1832	2.1832	2.5647	2.8021	2.8021	5.0494	6.0778	3.8824
H6	2.1840	2.5312	2.5423	3.1053	1.1071		1.7790	2.1749	2.5299	3.0926	2.7880	2.5689	3.1252	5.3666	6.4098	4.1673
H7	2.1840	2.5312	3.1053	2.5423	1.1071	1.7790		2.1749	3.0926	2.5299	2.7880	3.1252	2.5689	5.3666	6.4098	4.1673
C8	2.5594	3.5236	2.8170	2.8170	1.5431	2.1749	2.1749		1.1062	1.1062	1.5493	2.1864	2.1864	3.5845	4.5808	2.5110
H9	2.7968	3.8123	2.6008	3.1532	2.1832	2.5299	3.0926	1.1062		1.7785	2.1762	2.5286	3.0920	3.6068	4.5030	2.7397
H10	2.7968	3.8123	3.1532	2.6008	2.1832	3.0926	2.5299	1.1062	1.7785		2.1762	3.0920	2.5286	3.6068	4.5030	2.7397
C11	3.9416	4.7590	4.2574	4.2574	2.5647	2.7880	2.7880	1.5493	2.1762	2.1762		1.1054	1.1054	2.7465	3.8199	1.4876
H12	4.2391	4.9270	4.4519	4.7960	2.8021	2.5689	3.1252	2.1864	2.5286	3.0920	1.1054		1.7805	3.2928	4.3267	2.1250
H13	4.2391	4.9270	4.7960	4.4519	2.8021	3.1252	2.5689	2.1864	3.0920	2.5286	1.1054	1.7805		3.2928	4.3267	2.1250
C14	6.1100	7.1071	6.1610	6.1610	5.0494	5.3666	5.3666	3.5845	3.6068	3.6068	2.7465	3.2928	3.2928		1.0735	1.2602
H15	7.0606	8.0871	7.0492	7.0492	6.0778	6.4098	6.4098	4.5808	4.5030	4.5030	3.8199	4.3267	4.3267	1.0735		2.3335
C16	5.0704	6.0090	5.2229	5.2229	3.8824	4.1673	4.1673	2.5110	2.7397	2.7397	1.4876	2.1250	2.1250	1.2602	2.3335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.736	C1	C5	H7	109.736
C1	C5	C8	111.917	H2	C1	H3	108.147
H2	C1	H4	108.147	H2	C1	C5	111.210
H3	C1	H4	107.907	H3	C1	C5	110.656
H4	C1	C5	110.656	C5	C8	H9	109.891
C5	C8	H10	109.891	C5	C8	C11	112.065
H6	C5	H7	106.925	H6	C5	C8	109.198
H7	C5	C8	109.198	C8	C11	H12	109.761
C8	C11	H13	109.761	C8	C11	C16	111.537
H9	C8	H10	107.008	H9	C8	C11	108.923
H10	C8	C11	108.923	C11	C16	C14	176.561
H12	C11	H13	107.295	H12	C11	C16	109.194
H13	C11	C16	109.194	H15	C14	C16	179.027

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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