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	hartrees
Energy at 0K	-232.289208
Energy at 298.15K
HF Energy	-231.688745
Nuclear repulsion energy	204.952541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3036	0.00
2	A	3110	3024	10.58
3	A	3064	2980	0.00
4	A	3045	2960	16.95
5	A	3035	2951	25.77
6	A	2346	2281	0.05
7	A	1585	1541	1.23
8	A	1578	1534	0.00
9	A	1562	1519	4.60
10	A	1478	1437	5.76
11	A	1398	1359	0.36
12	A	1344	1307	0.00
13	A	1151	1119	0.00
14	A	1126	1095	0.48
15	A	971	944	0.41
16	A	810	788	0.00
17	A	674	656	0.35
18	A	429	417	5.64
19	A	399	388	0.00
20	A	227	220	0.00
21	A	87	84	1.71
22	A	2i	2i	0.00
23	B	3122	3036	52.79
24	B	3110	3024	49.78
25	B	3065	2980	17.34
26	B	3044	2960	23.40
27	B	3035	2951	13.30
28	B	1583	1540	4.54
29	B	1578	1534	10.59
30	B	1561	1518	0.15
31	B	1477	1437	0.05
32	B	1389	1350	20.42
33	B	1347	1310	0.36
34	B	1163	1131	0.92
35	B	1157	1124	14.89
36	B	1080	1050	0.22
37	B	909	884	0.00
38	B	815	792	5.13
39	B	553	537	1.46
40	B	293	285	3.45
41	B	211	205	0.16
42	B	152	147	4.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.608	-0.581
C2	0.000	-0.608	-0.581
C3	-0.001	2.097	-0.564
C4	0.001	-2.097	-0.564
C5	-0.001	2.661	0.891
C6	0.001	-2.661	0.891
H7	0.887	2.468	-1.101
H8	-0.888	2.467	-1.101
H9	-0.887	-2.468	-1.101
H10	0.888	-2.467	-1.101
H11	-0.001	3.760	0.872
H12	-0.892	2.315	1.429
H13	0.891	2.316	1.429
H14	0.001	-3.760	0.872
H15	0.892	-2.315	1.429
H16	-0.891	-2.316	1.429

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2161	1.4887	2.7047	2.5261	3.5852	2.1247	2.1247	3.2428	3.2426	3.4710	2.7838	2.7839	4.6036	3.6579	3.6582
C2	1.2161		2.7047	1.4887	3.5852	2.5261	3.2428	3.2426	2.1247	2.1247	4.6036	3.6579	3.6582	3.4710	2.7838	2.7839
C3	1.4887	2.7047		4.1933	1.5604	4.9752	1.1013	1.1013	4.6803	4.6802	2.1978	2.1943	2.1943	6.0304	4.9226	4.9229
C4	2.7047	1.4887	4.1933		4.9752	1.5604	4.6803	4.6802	1.1013	1.1013	6.0304	4.9226	4.9229	2.1978	2.1943	2.1943
C5	2.5261	3.5852	1.5604	4.9752		5.3224	2.1888	2.1888	5.5727	5.5725	1.0992	1.0975	1.0975	6.4214	5.0842	5.0846
C6	3.5852	2.5261	4.9752	1.5604	5.3224		5.5727	5.5725	2.1888	2.1888	6.4214	5.0842	5.0846	1.0992	1.0975	1.0975
H7	2.1247	3.2428	1.1013	4.6803	2.1888	5.5727		1.7747	5.2440	4.9345	2.5203	3.0964	2.5342	6.5926	5.4105	5.6957
H8	2.1247	3.2426	1.1013	4.6802	2.1888	5.5725	1.7747		4.9345	5.2439	2.5203	2.5343	3.0964	6.5924	5.6952	5.4104
H9	3.2428	2.1247	4.6803	1.1013	5.5727	2.1888	5.2440	4.9345		1.7747	6.5926	5.4105	5.6957	2.5203	3.0964	2.5342
H10	3.2426	2.1247	4.6802	1.1013	5.5725	2.1888	4.9345	5.2439	1.7747		6.5924	5.6952	5.4104	2.5203	2.5343	3.0964
H11	3.4710	4.6036	2.1978	6.0304	1.0992	6.4214	2.5203	2.5203	6.5926	6.5924		1.7868	1.7868	7.5204	6.1657	6.1661
H12	2.7838	3.6579	2.1943	4.9226	1.0975	5.0842	3.0964	2.5343	5.4105	5.6952	1.7868		1.7836	6.1657	4.9619	4.6308
H13	2.7839	3.6582	2.1943	4.9229	1.0975	5.0846	2.5342	3.0964	5.6957	5.4104	1.7868	1.7836		6.1661	4.6308	4.9630
H14	4.6036	3.4710	6.0304	2.1978	6.4214	1.0992	6.5926	6.5924	2.5203	2.5203	7.5204	6.1657	6.1661		1.7868	1.7868
H15	3.6579	2.7838	4.9226	2.1943	5.0842	1.0975	5.4105	5.6952	3.0964	2.5343	6.1657	4.9619	4.6308	1.7868		1.7836
H16	3.6582	2.7839	4.9229	2.1943	5.0846	1.0975	5.6957	5.4104	2.5342	3.0964	6.1661	4.6308	4.9630	1.7868	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.349	C1	C3	C5	111.862
C1	C3	H7	109.329	C1	C3	H8	109.327
C2	C1	C3	179.349	C2	C4	C6	111.862
C2	C4	H9	109.329	C2	C4	H10	109.327
C3	C5	H11	110.250	C3	C5	H12	110.072
C3	C5	H13	110.072	C4	C6	H14	110.250
C4	C6	H15	110.072	C4	C6	H16	110.072
C5	C3	H7	109.426	C5	C3	H8	109.426
C6	C4	H9	109.426	C6	C4	H10	109.426
H7	C3	H8	107.364	H9	C4	H10	107.364
H11	C5	H12	108.858	H11	C5	H13	108.858
H12	C5	H13	108.693	H14	C6	H15	108.858
H14	C6	H16	108.858	H15	C6	H15	0.000

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

using model chemistry: CCD/3-21G

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: CCD/3-21G

States and conformations

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