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	hartrees
Energy at 0K	-232.042505
Energy at 298.15K	-232.045689
Nuclear repulsion energy	169.908440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	2913	0.00
2	A	2391	2288	0.00
3	A	1438	1375	0.00
4	A	1314	1257	0.00
5	A	569	544	0.00
6	A	8	7	0.00
7	A	3044	2912	68.89
8	A	2285	2186	4.71
9	A	1429	1367	19.33
10	A	973	931	1.86
11	A	3115	2981	0.00
11	A	3115	2981	0.00
12	A	1497	1432	0.00
12	A	1497	1432	0.00
13	A	1058	1012	0.00
13	A	1058	1012	0.00
14	A	661	632	0.00
14	A	661	632	0.00
15	A	241	231	0.00
15	A	241	231	0.00
16	A	3116	2981	17.21
16	A	3116	2981	17.22
17	A	1497	1432	15.19
17	A	1497	1432	15.19
18	A	1051	1005	7.19
18	A	1051	1005	7.19
19	A	369	353	4.81
19	A	369	353	4.81
20	A	106	101	6.33
20	A	106	101	6.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.683
C2	0.000	0.000	-0.683
C3	0.000	0.000	1.900
C4	0.000	0.000	-1.900
C5	0.000	0.000	3.353
C6	0.000	0.000	-3.353
H7	0.000	1.023	3.749
H8	-0.886	-0.511	3.749
H9	0.886	-0.511	3.749
H10	0.000	-1.023	-3.749
H11	0.886	0.511	-3.749
H12	-0.886	0.511	-3.749

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3666	1.2165	2.5831	2.6695	4.0361	3.2317	3.2317	3.2317	4.5487	4.5487	4.5487
C2	1.3666		2.5831	1.2165	4.0361	2.6695	4.5487	4.5487	4.5487	3.2317	3.2317	3.2317
C3	1.2165	2.5831		3.7995	1.4530	5.2525	2.1132	2.1132	2.1132	5.7405	5.7405	5.7405
C4	2.5831	1.2165	3.7995		5.2525	1.4530	5.7405	5.7405	5.7405	2.1132	2.1132	2.1132
C5	2.6695	4.0361	1.4530	5.2525		6.7055	1.0970	1.0970	1.0970	7.1749	7.1749	7.1749
C6	4.0361	2.6695	5.2525	1.4530	6.7055		7.1749	7.1749	7.1749	1.0970	1.0970	1.0970
H7	3.2317	4.5487	2.1132	5.7405	1.0970	7.1749		1.7718	1.7718	7.7718	7.5672	7.5672
H8	3.2317	4.5487	2.1132	5.7405	1.0970	7.1749	1.7718		1.7718	7.5672	7.7718	7.5672
H9	3.2317	4.5487	2.1132	5.7405	1.0970	7.1749	1.7718	1.7718		7.5672	7.5672	7.7718
H10	4.5487	3.2317	5.7405	2.1132	7.1749	1.0970	7.7718	7.5672	7.5672		1.7718	1.7718
H11	4.5487	3.2317	5.7405	2.1132	7.1749	1.0970	7.5672	7.7718	7.5672	1.7718		1.7718
H12	4.5487	3.2317	5.7405	2.1132	7.1749	1.0970	7.5672	7.5672	7.7718	1.7718	1.7718

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	111.166	C3	C5	H8	111.166
C3	C5	H9	111.166	C4	C6	H10	111.166
C4	C6	H11	111.166	C4	C6	H12	111.166
H7	C5	H8	107.724	H7	C5	H9	107.724
H8	C5	H9	107.724	H10	C6	H11	107.724
H10	C6	H12	107.724	H11	C6	H12	107.724

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.687	-0.133
2	C	0.687	-0.146
3	C	-0.707	0.103
4	C	-0.707	0.103
5	C	-0.610	-0.470
6	C	-0.610	-0.443
7	H	0.210	0.168
8	H	0.210	0.168
9	H	0.210	0.168
10	H	0.210	0.160
11	H	0.210	0.161
12	H	0.210	0.161

<r²>	293.146
(<r²>)^1/2	17.122

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

using model chemistry: B3PW91/6-31G*

States and conformations

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