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	hartrees
Energy at 0K	-233.944938
Energy at 298.15K	-233.953952
HF Energy	-233.019373
Nuclear repulsion energy	207.156583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3018	0.00
2	A	3177	3009	7.52
3	A	3126	2960	0.00
4	A	3086	2923	27.92
5	A	3082	2919	25.44
6	A	2277	2156	0.09
7	A	1545	1463	2.15
8	A	1536	1455	0.00
9	A	1524	1443	5.34
10	A	1445	1369	9.53
11	A	1376	1303	0.47
12	A	1313	1243	0.00
13	A	1117	1058	0.90
14	A	1108	1050	0.00
15	A	1021	967	0.04
16	A	788	747	0.00
17	A	703	666	0.17
18	A	432	409	7.51
19	A	345	327	0.00
20	A	213	202	0.00
21	A	89	84	1.74
22	A	4	4	0.00
23	B	3187	3018	49.33
24	B	3176	3008	53.40
25	B	3125	2960	15.77
26	B	3086	2923	20.76
27	B	3083	2920	30.75
28	B	1544	1462	6.27
29	B	1537	1456	18.65
30	B	1523	1442	0.71
31	B	1445	1368	0.75
32	B	1381	1308	30.10
33	B	1317	1248	0.13
34	B	1189	1126	0.27
35	B	1133	1073	0.65
36	B	1104	1046	6.36
37	B	954	903	0.68
38	B	798	756	3.92
39	B	528	500	0.48
40	B	297	282	3.53
41	B	192	182	0.14
42	B	156	148	5.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.610	-0.583
C2	0.000	-0.610	-0.583
C3	0.000	2.074	-0.551
C4	-0.000	-2.074	-0.551
C5	0.001	2.626	0.879
C6	-0.001	-2.626	0.879
H7	0.877	2.444	-1.092
H8	-0.877	2.444	-1.091
H9	-0.877	-2.444	-1.092
H10	0.877	-2.444	-1.091
H11	0.001	3.719	0.871
H12	-0.882	2.285	1.421
H13	0.885	2.285	1.420
H14	-0.001	-3.719	0.871
H15	0.882	-2.285	1.421
H16	-0.885	-2.285	1.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2208	1.4637	2.6843	2.4894	3.5508	2.0955	2.0955	3.2185	3.2185	3.4313	2.7564	2.7564	4.5665	3.6299	3.6299
C2	1.2208		2.6843	1.4637	3.5508	2.4894	3.2185	3.2185	2.0955	2.0955	4.5665	3.6299	3.6299	3.4313	2.7564	2.7564
C3	1.4637	2.6843		4.1474	1.5321	4.9120	1.0952	1.0952	4.6339	4.6339	2.1740	2.1706	2.1706	5.9641	4.8643	4.8644
C4	2.6843	1.4637	4.1474		4.9120	1.5321	4.6339	4.6339	1.0952	1.0952	5.9641	4.8643	4.8644	2.1740	2.1706	2.1706
C5	2.4894	3.5508	1.5321	4.9120		5.2515	2.1644	2.1644	5.5099	5.5094	1.0929	1.0914	1.0914	6.3444	5.0183	5.0189
C6	3.5508	2.4894	4.9120	1.5321	5.2515		5.5099	5.5094	2.1644	2.1644	6.3444	5.0183	5.0189	1.0929	1.0914	1.0914
H7	2.0955	3.2185	1.0952	4.6339	2.1644	5.5099		1.7543	5.1934	4.8883	2.4991	3.0722	2.5176	6.5271	5.3553	5.6371
H8	2.0955	3.2185	1.0952	4.6339	2.1644	5.5094	1.7543		4.8883	5.1938	2.4991	2.5177	3.0722	6.5267	5.6366	5.3544
H9	3.2185	2.0955	4.6339	1.0952	5.5099	2.1644	5.1934	4.8883		1.7543	6.5271	5.3553	5.6371	2.4991	3.0722	2.5176
H10	3.2185	2.0955	4.6339	1.0952	5.5094	2.1644	4.8883	5.1938	1.7543		6.5267	5.6366	5.3544	2.4991	2.5177	3.0722
H11	3.4313	4.5665	2.1740	5.9641	1.0929	6.3444	2.4991	2.4991	6.5271	6.5267		1.7719	1.7719	7.4372	6.0925	6.0930
H12	2.7564	3.6299	2.1706	4.8643	1.0914	5.0183	3.0722	2.5177	5.3553	5.6366	1.7719		1.7672	6.0925	4.8981	4.5692
H13	2.7564	3.6299	2.1706	4.8644	1.0914	5.0189	2.5176	3.0722	5.6371	5.3544	1.7719	1.7672		6.0930	4.5692	4.8999
H14	4.5665	3.4313	5.9641	2.1740	6.3444	1.0929	6.5271	6.5267	2.4991	2.4991	7.4372	6.0925	6.0930		1.7719	1.7719
H15	3.6299	2.7564	4.8643	2.1706	5.0183	1.0914	5.3553	5.6366	3.0722	2.5177	6.0925	4.8981	4.5692	1.7719		1.7672
H16	3.6299	2.7564	4.8644	2.1706	5.0189	1.0914	5.6371	5.3544	2.5176	3.0722	6.0930	4.5692	4.8999	1.7719	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.741	C1	C3	C5	112.379
C1	C3	H7	109.106	C1	C3	H8	109.106
C2	C1	C3	178.741	C2	C4	C6	112.379
C2	C4	H9	109.106	C2	C4	H10	109.106
C3	C5	H11	110.712	C3	C5	H12	110.536
C3	C5	H13	110.535	C4	C6	H14	110.712
C4	C6	H15	110.536	C4	C6	H16	110.535
C5	C3	H7	109.817	C5	C3	H8	109.818
C6	C4	H9	109.817	C6	C4	H10	109.818
H7	C3	H8	106.433	H9	C4	H10	106.433
H11	C5	H12	108.430	H11	C5	H13	108.430
H12	C5	H13	108.114	H14	C6	H15	108.430
H14	C6	H16	108.430	H15	C6	H15	0.000

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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