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	hartrees
Energy at 0K	-231.821570
Energy at 298.15K
HF Energy	-231.821570
Nuclear repulsion energy	169.040291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2964	2915	0.00
2	A_1g	2307	2268	0.00
3	A_1g	1394	1371	0.00
4	A_1g	1301	1279	0.00
5	A_1g	560	551	0.00
6	A_1u	8i	8i	0.00
7	A_2u	2963	2914	84.02
8	A_2u	2208	2171	4.34
9	A_2u	1384	1361	25.51
10	A_2u	958	942	3.77
11	E_g	3029	2979	0.00
11	E_g	3029	2979	0.00
12	E_g	1452	1428	0.00
12	E_g	1452	1428	0.00
13	E_g	1023	1006	0.00
13	E_g	1023	1006	0.00
14	E_g	606	596	0.00
14	E_g	606	596	0.00
15	E_g	227	224	0.00
15	E_g	227	224	0.00
16	E_u	3030	2980	17.48
16	E_u	3030	2980	17.48
17	E_u	1452	1428	14.30
17	E_u	1452	1428	14.30
18	E_u	1015	998	9.01
18	E_u	1015	998	9.01
19	E_u	340	335	4.34
19	E_u	340	335	4.34
20	E_u	103	101	6.25
20	E_u	103	101	6.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	0.000	-0.682
C3	0.000	0.000	1.912
C4	0.000	0.000	-1.912
C5	0.000	0.000	3.366
C6	0.000	0.000	-3.366
H7	0.000	1.029	3.770
H8	-0.891	-0.515	3.770
H9	0.891	-0.515	3.770
H10	0.000	-1.029	-3.770
H11	0.891	0.515	-3.770
H12	-0.891	0.515	-3.770

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3639	1.2297	2.5936	2.6841	4.0480	3.2551	3.2551	3.2551	4.5694	4.5694	4.5694
C2	1.3639		2.5936	1.2297	4.0480	2.6841	4.5694	4.5694	4.5694	3.2551	3.2551	3.2551
C3	1.2297	2.5936		3.8232	1.4544	5.2777	2.1243	2.1243	2.1243	5.7741	5.7741	5.7741
C4	2.5936	1.2297	3.8232		5.2777	1.4544	5.7741	5.7741	5.7741	2.1243	2.1243	2.1243
C5	2.6841	4.0480	1.4544	5.2777		6.7321	1.1056	1.1056	1.1056	7.2099	7.2099	7.2099
C6	4.0480	2.6841	5.2777	1.4544	6.7321		7.2099	7.2099	7.2099	1.1056	1.1056	1.1056
H7	3.2551	4.5694	2.1243	5.7741	1.1056	7.2099		1.7826	1.7826	7.8159	7.6099	7.6099
H8	3.2551	4.5694	2.1243	5.7741	1.1056	7.2099	1.7826		1.7826	7.6099	7.8159	7.6099
H9	3.2551	4.5694	2.1243	5.7741	1.1056	7.2099	1.7826	1.7826		7.6099	7.6099	7.8159
H10	4.5694	3.2551	5.7741	2.1243	7.2099	1.1056	7.8159	7.6099	7.6099		1.7826	1.7826
H11	4.5694	3.2551	5.7741	2.1243	7.2099	1.1056	7.6099	7.8159	7.6099	1.7826		1.7826
H12	4.5694	3.2551	5.7741	2.1243	7.2099	1.1056	7.6099	7.6099	7.8159	1.7826	1.7826

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	111.430	C3	C5	H8	111.430
C3	C5	H9	111.430	C4	C6	H10	111.430
C4	C6	H11	111.430	C4	C6	H12	111.430
H7	C5	H8	107.444	H7	C5	H9	107.444
H8	C5	H9	107.444	H10	C6	H11	107.444
H10	C6	H12	107.444	H11	C6	H12	107.444

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.692
2	C	0.692
3	C	-0.678
4	C	-0.678
5	C	-0.613
6	C	-0.613
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200
11	H	0.200
12	H	0.200

<r²>	295.821
(<r²>)^1/2	17.199

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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