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	hartrees
Energy at 0K	-233.876480
Energy at 298.15K	-233.885250
HF Energy	-232.999224
Nuclear repulsion energy	205.961279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3075	0.00
2	A	3167	3070	4.88
3	A	3117	3021	0.00
4	A	3072	2977	31.87
5	A	3068	2974	19.42
6	A	2247	2178	0.00
7	A	1495	1449	1.08
8	A	1487	1441	0.00
9	A	1471	1426	4.20
10	A	1393	1350	4.13
11	A	1334	1293	0.01
12	A	1278	1239	0.00
13	A	1094	1060	1.34
14	A	1086	1052	0.00
15	A	1007	976	0.03
16	A	776	752	0.00
17	A	693	672	0.05
18	A	420	407	7.37
19	A	294	285	0.00
20	A	189	183	0.00
21	A	82	79	2.03
22	A	11	10	0.00
23	B	3173	3075	45.01
24	B	3167	3069	55.39
25	B	3117	3021	11.39
26	B	3071	2977	14.95
27	B	3069	2974	42.40
28	B	1495	1449	2.44
29	B	1488	1442	13.58
30	B	1470	1424	1.11
31	B	1392	1350	0.03
32	B	1345	1304	32.92
33	B	1282	1243	0.04
34	B	1175	1139	0.32
35	B	1107	1073	1.04
36	B	1082	1049	3.21
37	B	940	911	0.45
38	B	782	758	1.77
39	B	479	464	0.38
40	B	289	280	3.72
41	B	157	152	0.04
42	B	147	143	5.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.618	-0.589
C2	0.000	-0.618	-0.589
C3	0.000	2.090	-0.554
C4	-0.000	-2.090	-0.554
C5	0.002	2.632	0.885
C6	-0.002	-2.632	0.885
H7	0.884	2.464	-1.096
H8	-0.885	2.464	-1.093
H9	-0.884	-2.464	-1.096
H10	0.885	-2.464	-1.093
H11	0.002	3.732	0.882
H12	-0.887	2.283	1.429
H13	0.893	2.283	1.426
H14	-0.002	-3.732	0.882
H15	0.887	-2.283	1.429
H16	-0.893	-2.283	1.426

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2363	1.4719	2.7080	2.4952	3.5685	2.1083	2.1085	3.2460	3.2463	3.4441	2.7624	2.7624	4.5924	3.6438	3.6437
C2	1.2363		2.7080	1.4719	3.5685	2.4952	3.2460	3.2463	2.1083	2.1085	4.5924	3.6438	3.6437	3.4441	2.7624	2.7624
C3	1.4719	2.7080		4.1792	1.5378	4.9359	1.1021	1.1021	4.6699	4.6701	2.1822	2.1813	2.1813	5.9965	4.8830	4.8830
C4	2.7080	1.4719	4.1792		4.9359	1.5378	4.6699	4.6701	1.1021	1.1021	5.9965	4.8830	4.8830	2.1822	2.1813	2.1813
C5	2.4952	3.5685	1.5378	4.9359		5.2638	2.1746	2.1746	5.5384	5.5373	1.1004	1.0995	1.0995	6.3643	5.0239	5.0254
C6	3.5685	2.4952	4.9359	1.5378	5.2638		5.5384	5.5373	2.1746	2.1746	6.3643	5.0239	5.0254	1.1004	1.0995	1.0995
H7	2.1083	3.2460	1.1021	4.6699	2.1746	5.5384		1.7692	5.2350	4.9278	2.5099	3.0895	2.5287	6.5643	5.3768	5.6617
H8	2.1085	3.2463	1.1021	4.6701	2.1746	5.5373	1.7692		4.9278	5.2364	2.5098	2.5288	3.0895	6.5634	5.6606	5.3746
H9	3.2460	2.1083	4.6699	1.1021	5.5384	2.1746	5.2350	4.9278		1.7692	6.5643	5.3768	5.6617	2.5099	3.0895	2.5287
H10	3.2463	2.1085	4.6701	1.1021	5.5373	2.1746	4.9278	5.2364	1.7692		6.5634	5.6606	5.3746	2.5098	2.5288	3.0895
H11	3.4441	4.5924	2.1822	5.9965	1.1004	6.3643	2.5099	2.5098	6.5643	6.5634		1.7860	1.7860	7.4647	6.1050	6.1063
H12	2.7624	3.6438	2.1813	4.8830	1.0995	5.0239	3.0895	2.5288	5.3768	5.6606	1.7860		1.7807	6.1050	4.8995	4.5667
H13	2.7624	3.6437	2.1813	4.8830	1.0995	5.0254	2.5287	3.0895	5.6617	5.3746	1.7860	1.7807		6.1063	4.5667	4.9037
H14	4.5924	3.4441	5.9965	2.1822	6.3643	1.1004	6.5643	6.5634	2.5099	2.5098	7.4647	6.1050	6.1063		1.7860	1.7860
H15	3.6438	2.7624	4.8830	2.1813	5.0239	1.0995	5.3768	5.6606	3.0895	2.5288	6.1050	4.8995	4.5667	1.7860		1.7807
H16	3.6437	2.7624	4.8830	2.1813	5.0254	1.0995	5.6617	5.3746	2.5287	3.0895	6.1063	4.5667	4.9037	1.7860	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.660	C1	C3	C5	111.990
C1	C3	H7	109.143	C1	C3	H8	109.156
C2	C1	C3	178.660	C2	C4	C6	111.990
C2	C4	H9	109.143	C2	C4	H10	109.156
C3	C5	H11	110.515	C3	C5	H12	110.502
C3	C5	H13	110.502	C4	C6	H14	110.515
C4	C6	H15	110.502	C4	C6	H16	110.502
C5	C3	H7	109.823	C5	C3	H8	109.822
C6	C4	H9	109.823	C6	C4	H10	109.822
H7	C3	H8	106.764	H9	C4	H10	106.764
H11	C5	H12	108.552	H11	C5	H13	108.552
H12	C5	H13	108.145	H14	C6	H15	108.552
H14	C6	H16	108.552	H15	C6	H15	0.000

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

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