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	hartrees
Energy at 0K
Energy at 298.15K	0.032942
HF Energy	0.032942
Nuclear repulsion energy	129.626008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3103	0.35
2	A	3088	3008	0.07
3	A	3088	3007	0.00
4	A	3015	2936	0.36
5	A	2941	2865	0.00
6	A	2461	2397	0.15
7	A	1413	1376	0.23
8	A	1411	1374	0.22
9	A	1403	1367	0.00
10	A	1369	1334	0.08
11	A	1305	1271	1.61
12	A	1116	1087	0.00
13	A	1115	1086	1.26
14	A	1028	1001	0.59
15	A	1013	986	0.00
16	A	835	813	0.00
17	A	772	752	0.10
18	A	487	474	0.00
19	A	453	441	4.27
20	A	161	156	0.00
21	A	100	97	1.35
22	A	14i	14i	0.00
23	B	3186	3103	0.11
24	B	3088	3007	0.00
25	B	3088	3007	0.41
26	B	3015	2936	0.77
27	B	2941	2865	0.14
28	B	1505	1466	20.40
29	B	1411	1374	1.72
30	B	1408	1371	0.01
31	B	1403	1367	0.56
32	B	1358	1323	1.94
33	B	1157	1127	0.08
34	B	1116	1087	0.45
35	B	1113	1084	0.91
36	B	1003	977	2.41
37	B	991	966	1.05
38	B	821	800	0.59
39	B	659	642	0.75
40	B	259	253	0.11
41	B	234	228	4.65
42	B	137	134	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.151	0.577	-0.272
C2	0.151	-0.577	-0.272
C3	-0.517	1.969	-0.276
C4	0.517	-1.969	-0.276
C5	0.517	2.826	0.428
C6	-0.517	-2.826	0.428
H7	-0.648	2.298	-1.326
H8	-1.508	2.075	0.208
H9	0.648	-2.298	-1.326
H10	1.508	-2.075	0.208
H11	0.222	3.883	0.416
H12	0.644	2.529	1.477
H13	1.501	2.752	-0.053
H14	-0.222	-3.883	0.416
H15	-0.644	-2.529	1.477
H16	-1.501	-2.752	-0.053

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.1925	1.4394	2.6319	2.4480	3.4931	2.0790	2.0784	3.1649	3.1651	3.3973	2.7393	2.7398	4.5130	3.5991	3.5990
C2	1.1925		2.6319	1.4394	3.4931	2.4480	3.1649	3.1651	2.0790	2.0784	4.5130	3.5991	3.5990	3.3973	2.7393	2.7398
C3	1.4394	2.6319		4.0713	1.5161	4.8459	1.1086	1.1086	4.5465	4.5489	2.1652	2.1759	2.1759	5.8998	4.8296	4.8275
C4	2.6319	1.4394	4.0713		4.8459	1.5161	4.5465	4.5489	1.1086	1.1086	5.8998	4.8296	4.8275	2.1652	2.1759	2.1759
C5	2.4480	3.4931	1.5161	4.8459		5.7450	2.1711	2.1711	5.4175	5.0049	1.0975	1.0975	1.0975	6.7489	5.5789	5.9508
C6	3.4931	2.4480	4.8459	1.5161	5.7450		5.4175	5.0049	2.1711	2.1711	6.7489	5.5789	5.9508	1.0975	1.0975	1.0975
H7	2.0790	3.1649	1.1086	4.5465	2.1711	5.4175		1.7734	4.7761	5.1123	2.5110	3.0955	2.5390	6.4362	5.5828	5.2778
H8	2.0784	3.1651	1.1086	4.5489	2.1711	5.0049	1.7734		5.1123	5.1311	2.5110	2.5392	3.0955	6.0987	4.8540	4.8343
H9	3.1649	2.0790	4.5465	1.1086	5.4175	2.1711	4.7761	5.1123		1.7734	6.4362	5.5828	5.2778	2.5110	3.0955	2.5390
H10	3.1651	2.0784	4.5489	1.1086	5.0049	2.1711	5.1123	5.1311	1.7734		6.0987	4.8540	4.8343	2.5110	2.5392	3.0955
H11	3.3973	4.5130	2.1652	5.8998	1.0975	6.7489	2.5110	2.5110	6.4362	6.0987		1.7702	1.7702	7.7780	6.5567	6.8708
H12	2.7393	3.5991	2.1759	4.8296	1.0975	5.5789	3.0955	2.5392	5.5828	4.8540	1.7702		1.7678	6.5567	5.2201	5.9019
H13	2.7398	3.5990	2.1759	4.8275	1.0975	5.9508	2.5390	3.0955	5.2778	4.8343	1.7702	1.7678		6.8708	5.9019	6.2692
H14	4.5130	3.3973	5.8998	2.1652	6.7489	1.0975	6.4362	6.0987	2.5110	2.5110	7.7780	6.5567	6.8708		1.7702	1.7702
H15	3.5991	2.7393	4.8296	2.1759	5.5789	1.0975	5.5828	4.8540	3.0955	2.5392	6.5567	5.2201	5.9019	1.7702		1.7678
H16	3.5990	2.7398	4.8275	2.1759	5.9508	1.0975	5.2778	4.8343	2.5390	3.0955	6.8708	5.9019	6.2692	1.7702	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.818	C1	C3	C5	111.820
C1	C3	H7	108.660	C1	C3	H8	108.617
C2	C1	C3	179.818	C2	C4	C6	111.820
C2	C4	H9	108.660	C2	C4	H10	108.617
C3	C5	H11	110.867	C3	C5	H12	111.722
C3	C5	H13	111.721	C4	C6	H14	110.867
C4	C6	H15	111.722	C4	C6	H16	111.721
C5	C3	H7	110.660	C5	C3	H8	110.664
C6	C4	H9	110.660	C6	C4	H10	110.664
H7	C3	H8	106.231	H9	C4	H10	106.231
H11	C5	H12	107.510	H11	C5	H13	107.507
H12	C5	H13	107.292	H14	C6	H15	107.510
H14	C6	H16	107.507	H15	C6	H15	0.000

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

using model chemistry: PM3

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: PM3

States and conformations

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