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	hartrees
Energy at 0K	-233.833214
Energy at 298.15K	-233.842253
HF Energy	-233.019081
Nuclear repulsion energy	206.299050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3025	37.31
2	A	3173	3016	2.10
3	A	3122	2967	12.09
4	A	3083	2930	6.93
5	A	3079	2926	6.66
6	A	2269	2156	0.03
7	A	1543	1467	0.69
8	A	1536	1459	13.27
9	A	1523	1447	1.24
10	A	1443	1372	2.26
11	A	1371	1303	0.11
12	A	1315	1249	0.05
13	A	1129	1073	0.68
14	A	1107	1052	0.05
15	A	1016	966	0.02
16	A	796	756	2.85
17	A	698	663	0.07
18	A	491	467	1.16
19	A	306	291	3.61
20	A	198	188	1.08
21	A	128	122	3.03
22	A	9	8	0.01
23	B	3184	3025	12.44
24	B	3173	3016	58.45
25	B	3122	2967	3.62
26	B	3083	2930	48.83
27	B	3079	2926	43.61
28	B	1544	1467	7.83
29	B	1535	1459	4.50
30	B	1522	1447	5.46
31	B	1444	1372	7.17
32	B	1382	1313	30.23
33	B	1313	1247	0.07
34	B	1191	1132	0.95
35	B	1118	1062	2.96
36	B	1106	1051	4.26
37	B	952	904	0.60
38	B	790	751	0.91
39	B	493	469	5.32
40	B	331	315	1.40
41	B	212	202	0.13
42	B	111	105	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.185	0.582	-0.320
C2	0.185	-0.582	-0.320
C3	-0.526	2.003	-0.270
C4	0.526	-2.003	-0.270
C5	0.526	2.855	0.451
C6	-0.526	-2.855	0.451
H7	-0.660	2.376	-1.293
H8	-1.500	2.123	0.222
H9	0.660	-2.376	-1.293
H10	1.500	-2.123	0.222
H11	0.236	3.909	0.466
H12	0.652	2.523	1.485
H13	1.496	2.777	-0.045
H14	-0.236	-3.909	0.466
H15	-0.652	-2.523	1.485
H16	-1.496	-2.777	-0.045

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2211	1.4622	2.6812	2.5032	3.5387	2.0957	2.0972	3.2266	3.2325	3.4450	2.7797	2.7782	4.5600	3.6220	3.6162
C2	1.2211		2.6812	1.4622	3.5387	2.5032	3.2266	3.2325	2.0957	2.0972	4.5600	3.6220	3.6162	3.4450	2.7797	2.7782
C3	1.4622	2.6812		4.1416	1.5338	4.9109	1.0975	1.0975	4.6508	4.6227	2.1811	2.1764	2.1764	5.9651	4.8561	4.8825
C4	2.6812	1.4622	4.1416		4.9109	1.5338	4.6508	4.6227	1.0975	1.0975	5.9651	4.8561	4.8825	2.1811	2.1764	2.1764
C5	2.5032	3.5387	1.5338	4.9109		5.8054	2.1635	2.1657	5.5157	5.0774	1.0941	1.0923	1.0923	6.8069	5.6015	6.0042
C6	3.5387	2.5032	4.9109	1.5338	5.8054		5.5157	5.0774	2.1635	2.1657	6.8069	5.6015	6.0042	1.0941	1.0923	1.0923
H7	2.0957	3.2266	1.0975	4.6508	2.1635	5.5157		1.7506	4.9322	5.2158	2.5001	3.0758	2.5232	6.5409	5.6322	5.3675
H8	2.0972	3.2325	1.0975	4.6227	2.1657	5.0774	1.7506		5.2158	5.1988	2.5023	2.5263	3.0774	6.1684	4.8892	4.9076
H9	3.2266	2.0957	4.6508	1.0975	5.5157	2.1635	4.9322	5.2158		1.7506	6.5409	5.6322	5.3675	2.5001	3.0758	2.5232
H10	3.2325	2.0972	4.6227	1.0975	5.0774	2.1657	5.2158	5.1988	1.7506		6.1684	4.8892	4.9076	2.5023	2.5263	3.0774
H11	3.4450	4.5600	2.1811	5.9651	1.0941	6.8069	2.5001	2.5023	6.5409	6.1684		1.7696	1.7695	7.8331	6.5731	6.9260
H12	2.7797	3.6220	2.1764	4.8561	1.0923	5.6015	3.0758	2.5263	5.6322	4.8892	1.7696		1.7657	6.5731	5.2122	5.9199
H13	2.7782	3.6162	2.1764	4.8825	1.0923	6.0042	2.5232	3.0774	5.3675	4.9076	1.7695	1.7657		6.9260	5.9199	6.3084
H14	4.5600	3.4450	5.9651	2.1811	6.8069	1.0941	6.5409	6.1684	2.5001	2.5023	7.8331	6.5731	6.9260		1.7696	1.7695
H15	3.6220	2.7797	4.8561	2.1764	5.6015	1.0923	5.6322	4.8892	3.0758	2.5263	6.5731	5.2122	5.9199	1.7696		1.7657
H16	3.6162	2.7782	4.8825	2.1764	6.0042	1.0923	5.3675	4.9076	2.5232	3.0774	6.9260	5.9199	6.3084	1.7695	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	175.438	C1	C3	C5	113.317
C1	C3	H7	109.084	C1	C3	H8	109.203
C2	C1	C3	175.438	C2	C4	C6	113.317
C2	C4	H9	109.084	C2	C4	H10	109.203
C3	C5	H11	111.091	C3	C5	H12	110.817
C3	C5	H13	110.821	C4	C6	H14	111.091
C4	C6	H15	110.817	C4	C6	H16	110.821
C5	C3	H7	109.496	C5	C3	H8	109.671
C6	C4	H9	109.496	C6	C4	H10	109.671
H7	C3	H8	105.792	H9	C4	H10	105.792
H11	C5	H12	108.070	H11	C5	H13	108.064
H12	C5	H13	107.851	H14	C6	H15	108.070
H14	C6	H16	108.064	H15	C6	H15	0.000

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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