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	hartrees
Energy at 0K	-233.868981
Energy at 298.15K
HF Energy	-232.996601
Nuclear repulsion energy	207.142129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3034	0.00
2	A	3221	3025	7.63
3	A	3167	2974	0.00
4	A	3124	2934	29.64
5	A	3118	2928	25.21
6	A	2284	2145	0.00
7	A	1552	1458	0.98
8	A	1540	1446	0.00
9	A	1529	1436	3.72
10	A	1455	1366	5.01
11	A	1387	1303	0.00
12	A	1313	1233	0.00
13	A	1124	1056	1.27
14	A	1117	1049	0.00
15	A	1026	963	0.15
16	A	798	750	0.00
17	A	706	663	0.20
18	A	429	403	8.22
19	A	310	291	0.00
20	A	180	169	0.00
21	A	87	82	2.23
22	A	29i	27i	0.00
23	B	3231	3035	48.02
24	B	3221	3025	54.66
25	B	3166	2974	15.14
26	B	3124	2934	25.94
27	B	3118	2929	34.75
28	B	1551	1457	4.63
29	B	1541	1447	14.40
30	B	1527	1434	1.00
31	B	1454	1366	0.39
32	B	1392	1307	34.35
33	B	1317	1237	0.00
34	B	1192	1119	0.15
35	B	1141	1072	0.58
36	B	1110	1043	3.15
37	B	957	898	0.13
38	B	806	757	1.62
39	B	511	480	0.64
40	B	297	279	3.98
41	B	180	169	0.01
42	B	154	144	6.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.612	-0.574
C2	0.000	-0.612	-0.574
C3	0.000	2.076	-0.550
C4	-0.000	-2.076	-0.550
C5	0.003	2.639	0.873
C6	-0.003	-2.639	0.873
H7	0.874	2.443	-1.091
H8	-0.876	2.444	-1.088
H9	-0.874	-2.443	-1.091
H10	0.876	-2.444	-1.088
H11	0.003	3.728	0.853
H12	-0.877	2.304	1.418
H13	0.885	2.304	1.414
H14	-0.003	-3.728	0.853
H15	0.877	-2.304	1.418
H16	-0.885	-2.304	1.414

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2245	1.4643	2.6887	2.4901	3.5585	2.0939	2.0940	3.2199	3.2202	3.4267	2.7563	2.7562	4.5686	3.6386	3.6384
C2	1.2245		2.6887	1.4643	3.5585	2.4901	3.2199	3.2202	2.0939	2.0940	4.5686	3.6386	3.6384	3.4267	2.7563	2.7562
C3	1.4643	2.6887		4.1527	1.5300	4.9252	1.0915	1.0915	4.6351	4.6353	2.1668	2.1662	2.1663	5.9713	4.8813	4.8811
C4	2.6887	1.4643	4.1527		4.9252	1.5300	4.6351	4.6353	1.0915	1.0915	5.9713	4.8813	4.8811	2.1668	2.1662	2.1663
C5	2.4901	3.5585	1.5300	4.9252		5.2777	2.1576	2.1577	5.5187	5.5170	1.0892	1.0880	1.0880	6.3667	5.0489	5.0507
C6	3.5585	2.4901	4.9252	1.5300	5.2777		5.5187	5.5170	2.1576	2.1577	6.3667	5.0489	5.0507	1.0892	1.0880	1.0880
H7	2.0939	3.2199	1.0915	4.6351	2.1576	5.5187		1.7497	5.1897	4.8868	2.4875	3.0628	2.5094	6.5293	5.3694	5.6484
H8	2.0940	3.2202	1.0915	4.6353	2.1577	5.5170	1.7497		4.8868	5.1916	2.4876	2.5094	3.0629	6.5279	5.6471	5.3661
H9	3.2199	2.0939	4.6351	1.0915	5.5187	2.1576	5.1897	4.8868		1.7497	6.5293	5.3694	5.6484	2.4875	3.0628	2.5094
H10	3.2202	2.0940	4.6353	1.0915	5.5170	2.1577	4.8868	5.1916	1.7497		6.5279	5.6471	5.3661	2.4876	2.5094	3.0629
H11	3.4267	4.5686	2.1668	5.9713	1.0892	6.3667	2.4875	2.4876	6.5293	6.5279		1.7669	1.7669	7.4557	6.1209	6.1223
H12	2.7563	3.6386	2.1662	4.8813	1.0880	5.0489	3.0628	2.5094	5.3694	5.6471	1.7669		1.7627	6.1209	4.9306	4.6075
H13	2.7562	3.6384	2.1663	4.8811	1.0880	5.0507	2.5094	3.0629	5.6484	5.3661	1.7669	1.7627		6.1223	4.6075	4.9357
H14	4.5686	3.4267	5.9713	2.1668	6.3667	1.0892	6.5293	6.5279	2.4875	2.4876	7.4557	6.1209	6.1223		1.7669	1.7669
H15	3.6386	2.7563	4.8813	2.1662	5.0489	1.0880	5.3694	5.6471	3.0628	2.5094	6.1209	4.9306	4.6075	1.7669		1.7627
H16	3.6384	2.7562	4.8811	2.1663	5.0507	1.0880	5.6484	5.3661	2.5094	3.0629	6.1223	4.6075	4.9357	1.7669	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.062	C1	C3	C5	112.507
C1	C3	H7	109.151	C1	C3	H8	109.161
C2	C1	C3	179.062	C2	C4	C6	112.507
C2	C4	H9	109.151	C2	C4	H10	109.161
C3	C5	H11	110.502	C3	C5	H12	110.533
C3	C5	H13	110.535	C4	C6	H14	110.502
C4	C6	H15	110.533	C4	C6	H16	110.535
C5	C3	H7	109.646	C5	C3	H8	109.650
C6	C4	H9	109.646	C6	C4	H10	109.650
H7	C3	H8	106.547	H9	C4	H10	106.547
H11	C5	H12	108.496	H11	C5	H13	108.496
H12	C5	H13	108.206	H14	C6	H15	108.496
H14	C6	H16	108.496	H15	C6	H15	0.000

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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