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	hartrees
Energy at 0K	-233.954294
Energy at 298.15K	-233.963332
HF Energy	-233.005668
Nuclear repulsion energy	207.656619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3037	0.00
2	A	3206	3029	4.23
3	A	3148	2973	0.00
4	A	3112	2939	22.25
5	A	3101	2929	14.51
6	A	2296	2168	0.00
7	A	1535	1450	0.96
8	A	1525	1440	0.00
9	A	1507	1423	3.53
10	A	1427	1348	3.44
11	A	1362	1286	0.04
12	A	1302	1230	0.00
13	A	1108	1046	0.85
14	A	1106	1044	0.00
15	A	1016	960	0.01
16	A	789	745	0.00
17	A	701	662	0.03
18	A	426	402	5.37
19	A	355	335	0.00
20	A	228	216	0.00
21	A	87	82	1.32
22	A	2	2	0.00
23	B	3215	3037	29.08
24	B	3206	3028	35.96
25	B	3147	2973	11.40
26	B	3112	2939	14.23
27	B	3102	2930	25.49
28	B	1535	1450	2.08
29	B	1525	1441	11.13
30	B	1505	1422	1.31
31	B	1427	1347	0.00
32	B	1368	1292	36.75
33	B	1305	1233	0.08
34	B	1187	1121	0.01
35	B	1125	1062	0.86
36	B	1095	1035	5.66
37	B	950	898	0.72
38	B	793	749	3.86
39	B	531	501	0.58
40	B	295	278	3.16
41	B	202	191	0.14
42	B	156	147	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.609	-0.590
C2	0.000	-0.609	-0.590
C3	0.000	2.068	-0.553
C4	-0.000	-2.068	-0.553
C5	0.001	2.604	0.884
C6	-0.001	-2.604	0.884
H7	0.875	2.447	-1.088
H8	-0.876	2.447	-1.087
H9	-0.875	-2.447	-1.088
H10	0.876	-2.447	-1.087
H11	0.001	3.695	0.888
H12	-0.881	2.256	1.422
H13	0.883	2.256	1.421
H14	-0.001	-3.695	0.888
H15	0.881	-2.256	1.422
H16	-0.883	-2.256	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2180	1.4592	2.6770	2.4798	3.5345	2.0959	2.0959	3.2177	3.2177	3.4214	2.7449	2.7450	4.5505	3.6096	3.6097
C2	1.2180		2.6770	1.4592	3.5345	2.4798	3.2177	3.2177	2.0959	2.0959	4.5505	3.6096	3.6097	3.4214	2.7449	2.7450
C3	1.4592	2.6770		4.1355	1.5332	4.8874	1.0939	1.0939	4.6299	4.6299	2.1733	2.1706	2.1706	5.9400	4.8341	4.8342
C4	2.6770	1.4592	4.1355		4.8874	1.5332	4.6299	4.6299	1.0939	1.0939	5.9400	4.8341	4.8342	2.1733	2.1706	2.1706
C5	2.4798	3.5345	1.5332	4.8874		5.2075	2.1627	2.1627	5.4924	5.4917	1.0912	1.0902	1.0902	6.2986	4.9677	4.9685
C6	3.5345	2.4798	4.8874	1.5332	5.2075		5.4924	5.4917	2.1627	2.1627	6.2986	4.9677	4.9685	1.0912	1.0902	1.0902
H7	2.0959	3.2177	1.0939	4.6299	2.1627	5.4924		1.7513	5.1977	4.8940	2.4954	3.0695	2.5164	6.5112	5.3308	5.6130
H8	2.0959	3.2177	1.0939	4.6299	2.1627	5.4917	1.7513		4.8940	5.1981	2.4953	2.5164	3.0695	6.5107	5.6122	5.3298
H9	3.2177	2.0959	4.6299	1.0939	5.4924	2.1627	5.1977	4.8940		1.7513	6.5112	5.3308	5.6130	2.4954	3.0695	2.5164
H10	3.2177	2.0959	4.6299	1.0939	5.4917	2.1627	4.8940	5.1981	1.7513		6.5107	5.6122	5.3298	2.4953	2.5164	3.0695
H11	3.4214	4.5505	2.1733	5.9400	1.0912	6.2986	2.4954	2.4953	6.5112	6.5107		1.7703	1.7703	7.3898	6.0390	6.0396
H12	2.7449	3.6096	2.1706	4.8341	1.0902	4.9677	3.0695	2.5164	5.3308	5.6122	1.7703		1.7642	6.0390	4.8431	4.5115
H13	2.7450	3.6097	2.1706	4.8342	1.0902	4.9685	2.5164	3.0695	5.6130	5.3298	1.7703	1.7642		6.0396	4.5115	4.8453
H14	4.5505	3.4214	5.9400	2.1733	6.2986	1.0912	6.5112	6.5107	2.4954	2.4953	7.3898	6.0390	6.0396		1.7703	1.7703
H15	3.6096	2.7449	4.8341	2.1706	4.9677	1.0902	5.3308	5.6122	3.0695	2.5164	6.0390	4.8431	4.5115	1.7703		1.7642
H16	3.6097	2.7450	4.8342	2.1706	4.9685	1.0902	5.6130	5.3298	2.5164	3.0695	6.0396	4.5115	4.8453	1.7703	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.553	C1	C3	C5	111.909
C1	C3	H7	109.526	C1	C3	H8	109.525
C2	C1	C3	178.553	C2	C4	C6	111.909
C2	C4	H9	109.526	C2	C4	H10	109.525
C3	C5	H11	110.687	C3	C5	H12	110.527
C3	C5	H13	110.528	C4	C6	H14	110.687
C4	C6	H15	110.527	C4	C6	H16	110.528
C5	C3	H7	109.686	C5	C3	H8	109.687
C6	C4	H9	109.686	C6	C4	H10	109.687
H7	C3	H8	106.353	H9	C4	H10	106.353
H11	C5	H12	108.498	H11	C5	H13	108.497
H12	C5	H13	108.021	H14	C6	H15	108.498
H14	C6	H16	108.497	H15	C6	H15	0.000

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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