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	hartrees
Energy at 0K	-227.783133
Energy at 298.15K	-227.786536
Nuclear repulsion energy	170.264857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3558	2905	0.00
2	A	2893	2362	0.00
3	A	1715	1401	0.00
4	A	1400	1143	0.00
5	A	611	499	0.00
6	A	1	1	0.00
7	A	3558	2905	1.40
8	A	2769	2261	5.81
9	A	1708	1394	39.35
10	A	1076	878	11.25
11	A	3730	3046	1.06
11	A	3730	3046	1.06
12	A	1800	1470	7.84
12	A	1800	1470	7.84
13	A	1258	1027	4.79
13	A	1258	1027	4.79
14	A	472	386	0.81
14	A	472	386	0.81
15	A	115	94	2.32
15	A	115	94	2.32
16	A	3730	3046	0.00
16	A	3730	3046	0.00
17	A	1800	1470	0.00
17	A	1800	1470	0.00
18	A	1255	1025	0.00
18	A	1255	1025	0.00
19	A	695	567	0.00
19	A	695	567	0.00
20	A	303	248	0.00
20	A	303	248	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.703
C2	0.000	0.000	-0.703
C3	0.000	0.000	1.879
C4	0.000	0.000	-1.879
C5	0.000	0.000	3.362
C6	0.000	0.000	-3.362
H7	0.000	1.020	3.744
H8	-0.883	-0.510	3.744
H9	0.883	-0.510	3.744
H10	0.000	1.020	-3.744
H11	0.883	-0.510	-3.744
H12	-0.883	-0.510	-3.744

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4052	1.1764	2.5816	2.6591	4.0643	3.2074	3.2074	3.2074	4.5617	4.5617	4.5617
C2	1.4052		2.5816	1.1764	4.0643	2.6591	4.5617	4.5617	4.5617	3.2074	3.2074	3.2074
C3	1.1764	2.5816		3.7579	1.4827	5.2406	2.1252	2.1252	2.1252	5.7143	5.7143	5.7143
C4	2.5816	1.1764	3.7579		5.2406	1.4827	5.7143	5.7143	5.7143	2.1252	2.1252	2.1252
C5	2.6591	4.0643	1.4827	5.2406		6.7234	1.0887	1.0887	1.0887	7.1781	7.1781	7.1781
C6	4.0643	2.6591	5.2406	1.4827	6.7234		7.1781	7.1781	7.1781	1.0887	1.0887	1.0887
H7	3.2074	4.5617	2.1252	5.7143	1.0887	7.1781		1.7659	1.7659	7.4874	7.6928	7.6928
H8	3.2074	4.5617	2.1252	5.7143	1.0887	7.1781	1.7659		1.7659	7.6928	7.6928	7.4874
H9	3.2074	4.5617	2.1252	5.7143	1.0887	7.1781	1.7659	1.7659		7.6928	7.4874	7.6928
H10	4.5617	3.2074	5.7143	2.1252	7.1781	1.0887	7.4874	7.6928	7.6928		1.7659	1.7659
H11	4.5617	3.2074	5.7143	2.1252	7.1781	1.0887	7.6928	7.6928	7.4874	1.7659		1.7659
H12	4.5617	3.2074	5.7143	2.1252	7.1781	1.0887	7.6928	7.4874	7.6928	1.7659	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	110.540	C3	C5	H8	110.540
C3	C5	H9	110.540	C4	C6	H10	110.540
C4	C6	H11	110.540	C4	C6	H12	110.540
H7	C5	H8	108.382	H7	C5	H9	108.382
H8	C5	H9	108.382	H10	C6	H11	108.382
H10	C6	H12	108.382	H11	C6	H12	108.382

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

using model chemistry: HF/STO-3G

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 C6H6 (2,4-Hexadiyne)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)