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	hartrees
Energy at 0K	-229.281422
Energy at 298.15K	-229.284204
Nuclear repulsion energy	168.054513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	2933	0.00
2	A	2542	2269	0.00
3	A	1560	1392	0.00
4	A	1324	1181	0.00
5	A	571	510	0.00
6	A	13	12	0.00
7	A	3287	2933	1.08
8	A	2453	2189	13.68
9	A	1553	1386	30.68
10	A	991	885	5.45
11	A	3440	3070	0.68
11	A	3440	3070	0.68
12	A	1649	1472	12.04
12	A	1649	1472	12.04
13	A	1139	1016	9.36
13	A	1139	1016	9.36
14	A	372	332	1.41
14	A	372	332	1.41
15	A	101	91	3.18
15	A	101	91	3.18
16	A	3440	3070	0.00
16	A	3440	3070	0.00
17	A	1649	1472	0.00
17	A	1649	1472	0.00
18	A	1136	1013	0.00
18	A	1136	1013	0.00
19	A	553	494	0.00
19	A	553	494	0.00
20	A	255	227	0.00
20	A	255	227	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.696
C2	0.000	0.000	-0.696
C3	0.000	0.000	1.911
C4	0.000	0.000	-1.911
C5	0.000	0.000	3.398
C6	0.000	0.000	-3.398
H7	0.000	1.034	3.789
H8	-0.895	-0.517	3.789
H9	0.895	-0.517	3.789
H10	0.000	1.034	-3.789
H11	0.895	-0.517	-3.789
H12	-0.895	-0.517	-3.789

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3928	1.2148	2.6075	2.7018	4.0946	3.2610	3.2610	3.2610	4.6033	4.6033	4.6033
C2	1.3928		2.6075	1.2148	4.0946	2.7018	4.6033	4.6033	4.6033	3.2610	3.2610	3.2610
C3	1.2148	2.6075		3.8223	1.4871	5.3094	2.1438	2.1438	2.1438	5.7934	5.7934	5.7934
C4	2.6075	1.2148	3.8223		5.3094	1.4871	5.7934	5.7934	5.7934	2.1438	2.1438	2.1438
C5	2.7018	4.0946	1.4871	5.3094		6.7965	1.1050	1.1050	1.1050	7.2615	7.2615	7.2615
C6	4.0946	2.7018	5.3094	1.4871	6.7965		7.2615	7.2615	7.2615	1.1050	1.1050	1.1050
H7	3.2610	4.6033	2.1438	5.7934	1.1050	7.2615		1.7901	1.7901	7.5787	7.7872	7.7872
H8	3.2610	4.6033	2.1438	5.7934	1.1050	7.2615	1.7901		1.7901	7.7872	7.7872	7.5787
H9	3.2610	4.6033	2.1438	5.7934	1.1050	7.2615	1.7901	1.7901		7.7872	7.5787	7.7872
H10	4.6033	3.2610	5.7934	2.1438	7.2615	1.1050	7.5787	7.7872	7.7872		1.7901	1.7901
H11	4.6033	3.2610	5.7934	2.1438	7.2615	1.1050	7.7872	7.7872	7.5787	1.7901		1.7901
H12	4.6033	3.2610	5.7934	2.1438	7.2615	1.1050	7.7872	7.5787	7.7872	1.7901	1.7901

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	110.727	C3	C5	H8	110.727
C3	C5	H9	110.727	C4	C6	H10	110.727
C4	C6	H11	110.727	C4	C6	H12	110.727
H7	C5	H8	108.187	H7	C5	H9	108.187
H8	C5	H9	108.187	H10	C6	H11	108.187
H10	C6	H12	108.187	H11	C6	H12	108.187

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.058
2	C	-0.058
3	C	-0.024
4	C	-0.024
5	C	-0.226
6	C	-0.226
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.103

<r²>	298.685
(<r²>)^1/2	17.282

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

using model chemistry: B3LYP/STO-3G

States and conformations

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