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	hartrees
Energy at 0K	-39.063472
Energy at 298.15K	-39.072220
HF Energy	-38.568445
Nuclear repulsion energy	109.899604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3042	113.84
2	A	3137	3031	3.02
3	A	3108	3003	20.55
4	A	3049	2947	10.44
5	A	3034	2932	17.21
6	A	2174	2100	0.02
7	A	1528	1477	1.64
8	A	1523	1471	8.32
9	A	1518	1466	1.15
10	A	1450	1401	1.31
11	A	1383	1336	0.04
12	A	1303	1260	0.03
13	A	1146	1108	1.34
14	A	1105	1068	0.19
15	A	993	960	0.11
16	A	816	788	4.87
17	A	668	645	0.07
18	A	500	483	0.98
19	A	293	283	4.29
20	A	191	184	1.75
21	A	118	114	4.18
22	A	10	10	0.05
23	B	3148	3042	34.92
24	B	3136	3031	136.17
25	B	3108	3003	6.92
26	B	3049	2946	85.97
27	B	3033	2931	83.71
28	B	1528	1476	5.61
29	B	1522	1471	4.98
30	B	1518	1467	3.77
31	B	1450	1401	4.02
32	B	1382	1335	27.61
33	B	1302	1258	0.30
34	B	1174	1134	13.94
35	B	1128	1090	0.99
36	B	1093	1057	4.37
37	B	926	895	0.20
38	B	808	780	1.54
39	B	466	451	6.63
40	B	283	274	0.68
41	B	130	125	1.22
42	B	102	98	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.242	0.594	-0.298
C2	0.242	-0.594	-0.298
C3	-0.560	2.075	-0.284
C4	0.560	-2.075	-0.284
C5	0.560	2.905	0.450
C6	-0.560	-2.905	0.450
H7	-0.670	2.435	-1.330
H8	-1.536	2.234	0.225
H9	0.670	-2.435	-1.330
H10	1.536	-2.234	0.225
H11	0.308	3.988	0.442
H12	0.664	2.570	1.503
H13	1.539	2.763	-0.054
H14	-0.308	-3.988	0.442
H15	-0.664	-2.570	1.503
H16	-1.539	-2.763	-0.054

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2825	1.5149	2.7866	2.5587	3.5921	2.1535	2.1535	3.3269	3.3810	3.5173	2.8231	2.8177	4.6415	3.6646	3.6070
C2	1.2825		2.7866	1.5149	3.5921	2.5587	3.3269	3.3810	2.1535	2.1535	4.6415	3.6646	3.6070	3.5173	2.8231	2.8177
C3	1.5149	2.7866		4.2981	1.5763	5.0337	1.1120	1.1119	4.7897	4.8185	2.2229	2.2220	2.2213	6.1112	4.9776	4.9413
C4	2.7866	1.5149	4.2981		5.0337	1.5763	4.7897	4.8185	1.1120	1.1119	6.1112	4.9776	4.9413	2.2229	2.2220	2.2213
C5	2.5587	3.5921	1.5763	5.0337		5.9176	2.2147	2.2132	5.6298	5.2357	1.1119	1.1100	1.1102	6.9477	5.7083	6.0658
C6	3.5921	2.5587	5.0337	1.5763	5.9176		5.6298	5.2357	2.2147	2.2132	6.9477	5.7083	6.0658	1.1119	1.1100	1.1102
H7	2.1535	3.3269	1.1120	4.7897	2.2147	5.6298		1.7913	5.0500	5.3924	2.5514	3.1346	2.5718	6.6724	5.7509	5.4222
H8	2.1535	3.3810	1.1119	4.8185	2.2132	5.2357	1.7913		5.3924	5.4223	2.5544	2.5669	3.1331	6.3457	5.0470	5.0049
H9	3.3269	2.1535	4.7897	1.1120	5.6298	2.2147	5.0500	5.3924		1.7913	6.6724	5.7509	5.4222	2.5514	3.1346	2.5718
H10	3.3810	2.1535	4.8185	1.1119	5.2357	2.2132	5.3924	5.4223	1.7913		6.3457	5.0470	5.0049	2.5544	2.5669	3.1331
H11	3.5173	4.6415	2.2229	6.1112	1.1119	6.9477	2.5514	2.5544	6.6724	6.3457		1.8066	1.8064	7.9997	6.7138	7.0169
H12	2.8231	3.6646	2.2220	4.9776	1.1100	5.7083	3.1346	2.5669	5.7509	5.0470	1.8066		1.7973	6.7138	5.3085	5.9768
H13	2.8177	3.6070	2.2213	4.9413	1.1102	6.0658	2.5718	3.1331	5.4222	5.0049	1.8064	1.7973		7.0169	5.9768	6.3259
H14	4.6415	3.5173	6.1112	2.2229	6.9477	1.1119	6.6724	6.3457	2.5514	2.5544	7.9997	6.7138	7.0169		1.8066	1.8064
H15	3.6646	2.8231	4.9776	2.2220	5.7083	1.1100	5.7509	5.0470	3.1346	2.5669	6.7138	5.3085	5.9768	1.8066		1.7973
H16	3.6070	2.8177	4.9413	2.2213	6.0658	1.1102	5.4222	5.0049	2.5718	3.1331	7.0169	5.9768	6.3259	1.8064	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	169.912	C1	C3	C5	111.720
C1	C3	H7	109.168	C1	C3	H8	109.175
C2	C1	C3	169.912	C2	C4	C6	111.720
C2	C4	H9	109.168	C2	C4	H10	109.175
C3	C5	H11	110.367	C3	C5	H12	110.415
C3	C5	H13	110.347	C4	C6	H14	110.367
C4	C6	H15	110.415	C4	C6	H16	110.347
C5	C3	H7	109.732	C5	C3	H8	109.625
C6	C4	H9	109.732	C6	C4	H10	109.625
H7	C3	H8	107.315	H9	C4	H10	107.315
H11	C5	H12	108.795	H11	C5	H13	108.763
H12	C5	H13	108.094	H14	C6	H15	108.795
H14	C6	H16	108.763	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-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 (3-Hexyne)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)