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	hartrees
Energy at 0K	-233.739111
Energy at 298.15K	-233.748268
HF Energy	-232.965734
Nuclear repulsion energy	210.361080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3322	53.85
2	A'	3193	3011	28.71
3	A'	3105	2928	49.92
4	A'	3102	2925	13.69
5	A'	3090	2914	13.30
6	A'	3088	2912	5.67
7	A'	2167	2043	0.32
8	A'	1573	1484	5.45
9	A'	1561	1472	1.31
10	A'	1553	1464	0.57
11	A'	1541	1453	1.09
12	A'	1472	1388	2.98
13	A'	1448	1366	1.51
14	A'	1396	1317	2.68
15	A'	1307	1232	3.01
16	A'	1162	1095	3.44
17	A'	1111	1048	0.21
18	A'	1068	1007	0.94
19	A'	972	917	0.32
20	A'	935	882	3.52
21	A'	550	519	44.53
22	A'	451	426	9.31
23	A'	393	371	0.07
24	A'	256	241	0.00
25	A'	111	104	0.02
26	A"	3192	3010	40.56
27	A"	3163	2983	35.56
28	A"	3136	2958	0.30
29	A"	3131	2952	6.36
30	A"	1565	1475	7.22
31	A"	1368	1290	0.06
32	A"	1354	1277	0.87
33	A"	1284	1211	0.08
34	A"	1166	1100	0.04
35	A"	965	910	0.23
36	A"	819	772	0.60
37	A"	753	710	2.93
38	A"	516	487	52.75
39	A"	276	260	0.05
40	A"	254	239	0.00
41	A"	117	111	0.01
42	A"	90	85	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.271	2.611	0.000
H2	2.263	3.071	0.000
H3	0.733	2.967	0.884
H4	0.733	2.967	-0.884
C5	1.369	1.089	0.000
H6	1.935	0.756	0.879
H7	1.935	0.756	-0.879
C8	0.000	0.417	0.000
H9	-0.571	0.736	0.880
H10	-0.571	0.736	-0.880
C11	0.107	-1.112	0.000
H12	0.679	-1.436	0.878
H13	0.679	-1.436	-0.878
C14	-2.302	-2.298	0.000
H15	-3.261	-2.763	0.000
C16	-1.203	-1.766	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0937	1.0942	1.0942	1.5249	2.1570	2.1570	2.5347	2.7712	2.7712	3.9000	4.1827	4.1827	6.0710	7.0296	5.0269
H2	1.0937		1.7696	1.7696	2.1747	2.4979	2.4979	3.4875	3.7759	3.7759	4.7059	4.8574	4.8574	7.0473	8.0346	5.9502
H3	1.0942	1.7696		1.7685	2.1707	2.5159	3.0722	2.7961	2.5839	3.1286	4.2199	4.4027	4.7425	6.1409	7.0406	5.1889
H4	1.0942	1.7696	1.7685		2.1707	3.0722	2.5159	2.7961	3.1286	2.5839	4.2199	4.7425	4.4027	6.1409	7.0406	5.1889
C5	1.5249	2.1747	2.1707	2.1707		1.0972	1.0972	1.5245	2.1592	2.1592	2.5367	2.7607	2.7607	4.9945	6.0229	3.8420
H6	2.1570	2.4979	2.5159	3.0722	1.0972		1.7578	2.1521	2.5064	3.0619	2.7576	2.5264	3.0775	5.2965	6.3372	4.1204
H7	2.1570	2.4979	3.0722	2.5159	1.0972	1.7578		2.1521	3.0619	2.5064	2.7576	3.0775	2.5264	5.2965	6.3372	4.1204
C8	2.5347	3.4875	2.7961	2.7961	1.5245	2.1521	2.1521		1.0964	1.0964	1.5328	2.1603	2.1603	3.5598	4.5555	2.4925
H9	2.7712	3.7759	2.5839	3.1286	2.1592	2.5064	3.0619	1.0964		1.7594	2.1561	2.5061	3.0614	3.6022	4.5006	2.7262
H10	2.7712	3.7759	3.1286	2.5839	2.1592	3.0619	2.5064	1.0964	1.7594		2.1561	3.0614	2.5061	3.6022	4.5006	2.7262
C11	3.9000	4.7059	4.2199	4.2199	2.5367	2.7576	2.7576	1.5328	2.1561	2.1561		1.0973	1.0973	2.6850	3.7511	1.4637
H12	4.1827	4.8574	4.4027	4.7425	2.7607	2.5264	3.0775	2.1603	2.5061	3.0614	1.0973		1.7570	3.2250	4.2495	2.1026
H13	4.1827	4.8574	4.7425	4.4027	2.7607	3.0775	2.5264	2.1603	3.0614	2.5061	1.0973	1.7570		3.2250	4.2495	2.1026
C14	6.0710	7.0473	6.1409	6.1409	4.9945	5.2965	5.2965	3.5598	3.6022	3.6022	2.6850	3.2250	3.2250		1.0662	1.2213
H15	7.0296	8.0346	7.0406	7.0406	6.0229	6.3372	6.3372	4.5555	4.5006	4.5006	3.7511	4.2495	4.2495	1.0662		2.2875
C16	5.0269	5.9502	5.1889	5.1889	3.8420	4.1204	4.1204	2.4925	2.7262	2.7262	1.4637	2.1026	2.1026	1.2213	2.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.617	C1	C5	H7	109.617
C1	C5	C8	112.442	H2	C1	H3	107.954
H2	C1	H4	107.954	H2	C1	C5	111.225
H3	C1	H4	107.823	H3	C1	C5	110.873
H4	C1	C5	110.873	C5	C8	H9	109.863
C5	C8	H10	109.863	C5	C8	C11	112.139
H6	C5	H7	106.466	H6	C5	C8	109.260
H7	C5	C8	109.260	C8	C11	H12	109.323
C8	C11	H13	109.323	C8	C11	C16	112.546
H9	C8	H10	106.714	H9	C8	C11	109.053
H10	C8	C11	109.053	C11	C16	C14	179.301
H12	C11	H13	106.374	H12	C11	C16	109.542
H13	C11	C16	109.542	H15	C14	C16	179.970

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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