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	hartrees
Energy at 0K	-230.869317
Energy at 298.15K	-230.872711
Nuclear repulsion energy	169.915265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	2928	0.00
2	A	2408	2323	0.00
3	A	1468	1416	0.00
4	A	1279	1234	0.00
5	A	554	535	0.00
6	A	39	38	0.00
7	A	3034	2928	42.80
8	A	2289	2208	3.54
9	A	1465	1413	5.29
10	A	933	901	0.10
11	A	3090	2982	16.93
11	A	3090	2982	16.93
12	A	1545	1490	17.20
12	A	1545	1490	17.20
13	A	1099	1061	11.10
13	A	1099	1061	11.10
14	A	411	396	7.70
14	A	411	396	7.70
15	A	94	91	6.48
15	A	94	91	6.48
16	A	3091	2982	0.00
16	A	3091	2982	0.00
17	A	1545	1490	0.00
17	A	1545	1490	0.00
18	A	1096	1057	0.00
18	A	1096	1057	0.00
19	A	687	663	0.00
19	A	687	663	0.00
20	A	254	245	0.00
20	A	254	245	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.894
C4	0.000	0.000	-1.894
C5	0.000	0.000	3.355
C6	0.000	0.000	-3.355
H7	0.000	1.026	3.745
H8	-0.888	-0.513	3.745
H9	0.888	-0.513	3.745
H10	0.000	1.026	-3.745
H11	0.888	-0.513	-3.745
H12	-0.888	-0.513	-3.745

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3615	1.2137	2.5752	2.6744	4.0359	3.2315	3.2315	3.2315	4.5432	4.5432	4.5432
C2	1.3615		2.5752	1.2137	4.0359	2.6744	4.5432	4.5432	4.5432	3.2315	3.2315	3.2315
C3	1.2137	2.5752		3.7890	1.4607	5.2496	2.1159	2.1159	2.1159	5.7321	5.7321	5.7321
C4	2.5752	1.2137	3.7890		5.2496	1.4607	5.7321	5.7321	5.7321	2.1159	2.1159	2.1159
C5	2.6744	4.0359	1.4607	5.2496		6.7103	1.0974	1.0974	1.0974	7.1740	7.1740	7.1740
C6	4.0359	2.6744	5.2496	1.4607	6.7103		7.1740	7.1740	7.1740	1.0974	1.0974	1.0974
H7	3.2315	4.5432	2.1159	5.7321	1.0974	7.1740		1.7768	1.7768	7.4902	7.6980	7.6980
H8	3.2315	4.5432	2.1159	5.7321	1.0974	7.1740	1.7768		1.7768	7.6980	7.6980	7.4902
H9	3.2315	4.5432	2.1159	5.7321	1.0974	7.1740	1.7768	1.7768		7.6980	7.4902	7.6980
H10	4.5432	3.2315	5.7321	2.1159	7.1740	1.0974	7.4902	7.6980	7.6980		1.7768	1.7768
H11	4.5432	3.2315	5.7321	2.1159	7.1740	1.0974	7.6980	7.6980	7.4902	1.7768		1.7768
H12	4.5432	3.2315	5.7321	2.1159	7.1740	1.0974	7.6980	7.4902	7.6980	1.7768	1.7768

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	110.811	C3	C5	H8	110.811
C3	C5	H9	110.811	C4	C6	H10	110.811
C4	C6	H11	110.811	C4	C6	H12	110.811
H7	C5	H8	108.098	H7	C5	H9	108.098
H8	C5	H9	108.098	H10	C6	H11	108.098
H10	C6	H12	108.098	H11	C6	H12	108.098

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.344	-0.120
2	C	-0.344	-0.120
3	C	0.208	0.064
4	C	0.208	0.064
5	C	-0.567	-0.435
6	C	-0.567	-0.435
7	H	0.234	0.163
8	H	0.234	0.164
9	H	0.234	0.164
10	H	0.234	0.163
11	H	0.234	0.164
12	H	0.234	0.164

<r²>	293.289
(<r²>)^1/2	17.126

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

using model chemistry: B3LYP/3-21G

States and conformations

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