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	hartrees
Energy at 0K	-233.907985
Energy at 298.15K	-233.917174
HF Energy	-232.993578
Nuclear repulsion energy	207.390738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3239	0.00
2	A	3232	3232	9.90
3	A	3179	3179	0.00
4	A	3145	3145	24.13
5	A	3138	3138	30.74
6	A	2439	2439	0.00
7	A	1574	1574	1.04
8	A	1564	1564	0.00
9	A	1551	1551	2.18
10	A	1478	1478	1.66
11	A	1412	1412	0.02
12	A	1335	1335	0.00
13	A	1137	1137	0.00
14	A	1134	1134	1.15
15	A	1035	1035	0.01
16	A	806	806	0.00
17	A	714	714	0.22
18	A	434	434	5.97
19	A	379	379	0.00
20	A	232	232	0.00
21	A	91	91	1.28
22	A	16	16	0.00
23	B	3239	3239	58.23
24	B	3231	3231	58.43
25	B	3178	3178	22.70
26	B	3145	3145	24.19
27	B	3138	3138	25.55
28	B	1573	1573	1.33
29	B	1564	1564	8.77
30	B	1549	1549	1.73
31	B	1477	1477	0.39
32	B	1416	1416	41.14
33	B	1338	1338	0.02
34	B	1196	1196	0.27
35	B	1156	1156	0.64
36	B	1122	1122	3.81
37	B	963	963	0.03
38	B	811	811	2.10
39	B	546	546	0.44
40	B	303	303	3.10
41	B	207	207	0.13
42	B	161	161	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	-0.572
C2	-0.000	-0.603	-0.572
C3	0.000	2.073	-0.550
C4	-0.000	-2.073	-0.550
C5	-0.000	2.640	0.872
C6	0.000	-2.640	0.872
H7	0.873	2.438	-1.091
H8	-0.873	2.438	-1.091
H9	-0.873	-2.438	-1.091
H10	0.873	-2.438	-1.091
H11	-0.001	3.727	0.849
H12	-0.880	2.306	1.416
H13	0.880	2.307	1.416
H14	0.001	-3.727	0.849
H15	0.880	-2.306	1.416
H16	-0.880	-2.307	1.416

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2069	1.4692	2.6760	2.4963	3.5502	2.0967	2.0967	3.2063	3.2062	3.4317	2.7615	2.7619	4.5578	3.6321	3.6328
C2	1.2069		2.6760	1.4692	3.5502	2.4963	3.2063	3.2062	2.0967	2.0967	4.5578	3.6321	3.6328	3.4317	2.7615	2.7619
C3	1.4692	2.6760		4.1450	1.5308	4.9222	1.0900	1.0900	4.6257	4.6257	2.1666	2.1665	2.1664	5.9661	4.8798	4.8806
C4	2.6760	1.4692	4.1450		4.9222	1.5308	4.6257	4.6257	1.0900	1.0900	5.9661	4.8798	4.8806	2.1666	2.1665	2.1664
C5	2.4963	3.5502	1.5308	4.9222		5.2798	2.1576	2.1576	5.5133	5.5134	1.0877	1.0868	1.0868	6.3673	5.0532	5.0541
C6	3.5502	2.4963	4.9222	1.5308	5.2798		5.5133	5.5134	2.1576	2.1576	6.3673	5.0532	5.0541	1.0877	1.0868	1.0868
H7	2.0967	3.2063	1.0900	4.6257	2.1576	5.5133		1.7459	5.1788	4.8755	2.4874	3.0617	2.5100	6.5216	5.3657	5.6454
H8	2.0967	3.2062	1.0900	4.6257	2.1576	5.5134	1.7459		4.8755	5.1786	2.4871	2.5105	3.0617	6.5217	5.6447	5.3664
H9	3.2063	2.0967	4.6257	1.0900	5.5133	2.1576	5.1788	4.8755		1.7459	6.5216	5.3657	5.6454	2.4874	3.0617	2.5100
H10	3.2062	2.0967	4.6257	1.0900	5.5134	2.1576	4.8755	5.1786	1.7459		6.5217	5.6447	5.3664	2.4871	2.5105	3.0617
H11	3.4317	4.5578	2.1666	5.9661	1.0877	6.3673	2.4874	2.4871	6.5216	6.5217		1.7647	1.7647	7.4547	6.1238	6.1246
H12	2.7615	3.6321	2.1665	4.8798	1.0868	5.0532	3.0617	2.5105	5.3657	5.6447	1.7647		1.7597	6.1238	4.9367	4.6134
H13	2.7619	3.6328	2.1664	4.8806	1.0868	5.0541	2.5100	3.0617	5.6454	5.3664	1.7647	1.7597		6.1246	4.6134	4.9386
H14	4.5578	3.4317	5.9661	2.1666	6.3673	1.0877	6.5216	6.5217	2.4874	2.4871	7.4547	6.1238	6.1246		1.7647	1.7647
H15	3.6321	2.7615	4.8798	2.1665	5.0532	1.0868	5.3657	5.6447	3.0617	2.5105	6.1238	4.9367	4.6134	1.7647		1.7597
H16	3.6328	2.7619	4.8806	2.1664	5.0541	1.0868	5.6454	5.3664	2.5100	3.0617	6.1246	4.6134	4.9386	1.7647	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.142	C1	C3	C5	112.614
C1	C3	H7	109.123	C1	C3	H8	109.124
C2	C1	C3	179.142	C2	C4	C6	112.614
C2	C4	H9	109.123	C2	C4	H10	109.124
C3	C5	H11	110.527	C3	C5	H12	110.571
C3	C5	H13	110.568	C4	C6	H14	110.527
C4	C6	H15	110.571	C4	C6	H16	110.568
C5	C3	H7	109.680	C5	C3	H8	109.682
C6	C4	H9	109.680	C6	C4	H10	109.682
H7	C3	H8	106.425	H9	C4	H10	106.425
H11	C5	H12	108.496	H11	C5	H13	108.495
H12	C5	H13	108.106	H14	C6	H15	108.496
H14	C6	H16	108.495	H15	C6	H15	0.000

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

using model chemistry: MP3=FULL/6-31G**

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: MP3=FULL/6-31G**

States and conformations

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