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	hartrees
Energy at 0K	-233.648490
Energy at 298.15K	-233.657814
HF Energy	-232.978301
Nuclear repulsion energy	207.741141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3011	0.00
2	A	3251	3003	11.48
3	A	3203	2959	0.00
4	A	3174	2931	15.79
5	A	3166	2925	40.36
6	A	2490	2300	0.01
7	A	1603	1481	1.96
8	A	1593	1472	0.00
9	A	1585	1464	2.73
10	A	1514	1399	3.45
11	A	1446	1336	0.09
12	A	1363	1259	0.00
13	A	1165	1076	0.00
14	A	1161	1073	1.19
15	A	1055	975	0.00
16	A	828	765	0.00
17	A	728	673	0.22
18	A	445	411	6.45
19	A	417	386	0.00
20	A	240	222	0.00
21	A	95	88	1.43
22	A	3	3	0.00
23	B	3260	3012	61.31
24	B	3251	3003	60.54
25	B	3203	2958	21.38
26	B	3172	2930	33.53
27	B	3166	2924	17.59
28	B	1603	1481	2.01
29	B	1594	1472	11.33
30	B	1584	1463	1.81
31	B	1514	1398	0.95
32	B	1450	1339	40.44
33	B	1366	1262	0.06
34	B	1219	1126	1.64
35	B	1183	1092	0.78
36	B	1149	1061	4.92
37	B	981	906	0.04
38	B	831	768	3.04
39	B	583	539	0.57
40	B	305	282	3.53
41	B	225	208	0.17
42	B	166	154	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.600	-0.567
C2	-0.000	-0.600	-0.567
C3	0.000	2.067	-0.549
C4	-0.000	-2.067	-0.549
C5	-0.000	2.637	0.868
C6	0.000	-2.637	0.868
H7	0.873	2.429	-1.093
H8	-0.873	2.429	-1.093
H9	-0.873	-2.429	-1.093
H10	0.873	-2.429	-1.093
H11	-0.000	3.726	0.841
H12	-0.880	2.308	1.416
H13	0.880	2.308	1.416
H14	0.000	-3.726	0.841
H15	0.880	-2.308	1.416
H16	-0.880	-2.308	1.416

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.1991	1.4672	2.6663	2.4926	3.5409	2.0943	2.0943	3.1956	3.1956	3.4288	2.7615	2.7615	4.5488	3.6278	3.6279
C2	1.1991		2.6663	1.4672	3.5409	2.4926	3.1956	3.1956	2.0943	2.0943	4.5488	3.6278	3.6279	3.4288	2.7615	2.7615
C3	1.4672	2.6663		4.1334	1.5282	4.9130	1.0902	1.0902	4.6121	4.6121	2.1647	2.1667	2.1667	5.9570	4.8761	4.8761
C4	2.6663	1.4672	4.1334		4.9130	1.5282	4.6121	4.6121	1.0902	1.0902	5.9570	4.8761	4.8761	2.1647	2.1667	2.1667
C5	2.4926	3.5409	1.5282	4.9130		5.2748	2.1566	2.1566	5.5026	5.5027	1.0888	1.0876	1.0876	6.3633	5.0531	5.0531
C6	3.5409	2.4926	4.9130	1.5282	5.2748		5.5026	5.5027	2.1566	2.1566	6.3633	5.0531	5.0531	1.0888	1.0876	1.0876
H7	2.0943	3.1956	1.0902	4.6121	2.1566	5.5026		1.7455	5.1627	4.8586	2.4865	3.0628	2.5116	6.5105	5.3607	5.6401
H8	2.0943	3.1956	1.0902	4.6121	2.1566	5.5027	1.7455		4.8586	5.1626	2.4865	2.5116	3.0628	6.5106	5.6401	5.3608
H9	3.1956	2.0943	4.6121	1.0902	5.5026	2.1566	5.1627	4.8586		1.7455	6.5105	5.3607	5.6401	2.4865	3.0628	2.5116
H10	3.1956	2.0943	4.6121	1.0902	5.5027	2.1566	4.8586	5.1626	1.7455		6.5106	5.6401	5.3608	2.4865	2.5116	3.0628
H11	3.4288	4.5488	2.1647	5.9570	1.0888	6.3633	2.4865	2.4865	6.5105	6.5106		1.7649	1.7649	7.4517	6.1249	6.1249
H12	2.7615	3.6278	2.1667	4.8761	1.0876	5.0531	3.0628	2.5116	5.3607	5.6401	1.7649		1.7605	6.1249	4.9407	4.6164
H13	2.7615	3.6279	2.1667	4.8761	1.0876	5.0531	2.5116	3.0628	5.6401	5.3608	1.7649	1.7605		6.1249	4.6164	4.9407
H14	4.5488	3.4288	5.9570	2.1647	6.3633	1.0888	6.5105	6.5106	2.4865	2.4865	7.4517	6.1249	6.1249		1.7649	1.7649
H15	3.6278	2.7615	4.8761	2.1667	5.0531	1.0876	5.3607	5.6401	3.0628	2.5116	6.1249	4.9407	4.6164	1.7649		1.7605
H16	3.6279	2.7615	4.8761	2.1667	5.0531	1.0876	5.6401	5.3608	2.5116	3.0628	6.1249	4.6164	4.9407	1.7649	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.308	C1	C3	C5	112.621
C1	C3	H7	109.061	C1	C3	H8	109.061
C2	C1	C3	179.308	C2	C4	C6	112.621
C2	C4	H9	109.061	C2	C4	H10	109.061
C3	C5	H11	110.495	C3	C5	H12	110.728
C3	C5	H13	110.728	C4	C6	H14	110.495
C4	C6	H15	110.728	C4	C6	H16	110.728
C5	C3	H7	109.772	C5	C3	H8	109.772
C6	C4	H9	109.772	C6	C4	H10	109.772
H7	C3	H8	106.355	H9	C4	H10	106.355
H11	C5	H12	108.371	H11	C5	H13	108.371
H12	C5	H13	108.059	H14	C6	H15	108.371
H14	C6	H16	108.371	H15	C6	H15	0.000

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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