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	hartrees
Energy at 0K	-233.044430
Energy at 298.15K	-233.054088
HF Energy	-233.044430
Nuclear repulsion energy	210.352674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3381	63.02
2	A'	3143	3028	27.90
3	A'	3080	2967	32.38
4	A'	3064	2952	19.26
5	A'	3056	2944	4.19
6	A'	3056	2944	15.31
7	A'	2259	2176	3.77
8	A'	1569	1511	9.75
9	A'	1552	1496	6.18
10	A'	1543	1486	0.30
11	A'	1527	1471	2.33
12	A'	1463	1409	8.79
13	A'	1401	1349	0.44
14	A'	1384	1333	3.97
15	A'	1319	1270	1.83
16	A'	1150	1108	10.69
17	A'	1070	1031	0.39
18	A'	1029	991	0.62
19	A'	960	925	0.06
20	A'	921	887	5.21
21	A'	744	717	50.12
22	A'	542	522	12.52
23	A'	392	378	0.10
24	A'	283	272	1.47
25	A'	124	119	0.16
26	A"	3144	3028	59.17
27	A"	3130	3015	2.84
28	A"	3094	2981	0.05
29	A"	3087	2974	4.83
30	A"	1566	1508	11.10
31	A"	1371	1320	0.01
32	A"	1361	1311	1.10
33	A"	1286	1239	0.52
34	A"	1173	1130	0.05
35	A"	971	935	1.60
36	A"	817	787	0.41
37	A"	754	726	7.91
38	A"	738	711	52.99
39	A"	374	360	10.34
40	A"	256	246	0.05
41	A"	120	115	0.00
42	A"	93	89	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.316	2.592	0.000
H2	2.315	3.041	0.000
H3	0.774	2.941	0.881
H4	0.774	2.941	-0.881
C5	1.402	1.056	0.000
H6	1.946	0.718	0.890
H7	1.946	0.718	-0.890
C8	0.000	0.415	0.000
H9	-0.549	0.748	0.887
H10	-0.549	0.748	-0.887
C11	0.071	-1.135	0.000
H12	0.628	-1.450	0.897
H13	0.628	-1.450	-0.897
C14	-2.332	-2.233	0.000
H15	-3.290	-2.646	0.000
C16	-1.228	-1.747	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0949	1.0922	1.0922	1.5381	2.1684	2.1684	2.5440	2.7683	2.7683	3.9296	4.1968	4.1968	6.0483	6.9750	5.0298
H2	1.0949		1.7780	1.7780	2.1848	2.5156	2.5156	3.5008	3.7740	3.7740	4.7409	4.8805	4.8805	7.0286	7.9846	5.9564
H3	1.0922	1.7780		1.7629	2.1732	2.5130	3.0748	2.7849	2.5604	3.1117	4.2289	4.3930	4.7392	6.0979	6.9642	5.1728
H4	1.0922	1.7780	1.7629		2.1732	3.0748	2.5130	2.7849	3.1117	2.5604	4.2289	4.7392	4.3930	6.0979	6.9642	5.1728
C5	1.5381	2.1848	2.1732	2.1732		1.0968	1.0968	1.5418	2.1648	2.1648	2.5638	2.7720	2.7720	4.9756	5.9766	3.8440
H6	2.1684	2.5156	2.5130	3.0748	1.0968		1.7808	2.1611	2.4946	3.0629	2.7819	2.5366	3.1029	5.2718	6.2863	4.1160
H7	2.1684	2.5156	3.0748	2.5130	1.0968	1.7808		2.1611	3.0629	2.4946	2.7819	3.1029	2.5366	5.2718	6.2863	4.1160
C8	2.5440	3.5008	2.7849	2.7849	1.5418	2.1611	2.1611		1.0949	1.0949	1.5517	2.1623	2.1623	3.5278	4.4935	2.4862
H9	2.7683	3.7740	2.5604	3.1117	2.1648	2.4946	3.0629	1.0949		1.7738	2.1723	2.4933	3.0656	3.5849	4.4521	2.7338
H10	2.7683	3.7740	3.1117	2.5604	2.1648	3.0629	2.4946	1.0949	1.7738		2.1723	3.0656	2.4933	3.5849	4.4521	2.7338
C11	3.9296	4.7409	4.2289	4.2289	2.5638	2.7819	2.7819	1.5517	2.1723	2.1723		1.1013	1.1013	2.6417	3.6852	1.4365
H12	4.1968	4.8805	4.3930	4.7392	2.7720	2.5366	3.1029	2.1623	2.4933	3.0656	1.1013		1.7935	3.1900	4.1935	2.0830
H13	4.1968	4.8805	4.7392	4.3930	2.7720	3.1029	2.5366	2.1623	3.0656	2.4933	1.1013	1.7935		3.1900	4.1935	2.0830
C14	6.0483	7.0286	6.0979	6.0979	4.9756	5.2718	5.2718	3.5278	3.5849	3.5849	2.6417	3.1900	3.1900		1.0437	1.2054
H15	6.9750	7.9846	6.9642	6.9642	5.9766	6.2863	6.2863	4.4935	4.4521	4.4521	3.6852	4.1935	4.1935	1.0437		2.2491
C16	5.0298	5.9564	5.1728	5.1728	3.8440	4.1160	4.1160	2.4862	2.7338	2.7338	1.4365	2.0830	2.0830	1.2054	2.2491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.625	C1	C5	H7	109.625
C1	C5	C8	111.386	H2	C1	H3	108.772
H2	C1	H4	108.772	H2	C1	C5	111.033
H3	C1	H4	107.620	H3	C1	C5	110.279
H4	C1	C5	110.279	C5	C8	H9	109.206
C5	C8	H10	109.206	C5	C8	C11	111.947
H6	C5	H7	108.541	H6	C5	C8	108.804
H7	C5	C8	108.804	C8	C11	H12	107.974
C8	C11	H13	107.974	C8	C11	C16	112.556
H9	C8	H10	108.197	H9	C8	C11	109.105
H10	C8	C11	109.105	C11	C16	C14	178.578
H12	C11	H13	109.024	H12	C11	C16	109.618
H13	C11	C16	109.618	H15	C14	C16	179.548

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

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