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	hartrees
Energy at 0K	-231.425987
Energy at 298.15K
HF Energy	-230.630290
Nuclear repulsion energy	169.182736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3076	2923	0.00
2	A₁'	2295	2181	0.00
3	A₁'	1449	1377	0.00
4	A₁'	1300	1235	0.00
5	A₁'	552	525	0.00
6	A₁"	42	40	0.00
7	A₂"	3076	2923	46.32
8	A₂"	2179	2071	3.31
9	A₂"	1442	1371	6.05
10	A₂"	960	912	0.02
11	E'	3161	3004	14.20
11	E'	3161	3004	14.20
12	E'	1516	1440	18.50
12	E'	1516	1440	18.50
13	E'	1039	988	3.64
13	E'	1039	988	3.64
14	E'	114	108	4.19
14	E'	114	108	4.19
15	E'	101	96	9.56
15	E'	101	96	9.56
16	E"	3161	3004	0.00
16	E"	3161	3004	0.00
17	E"	1516	1440	0.00
17	E"	1516	1440	0.00
18	E"	1043	991	0.00
18	E"	1043	991	0.00
19	E"	247	235	0.00
19	E"	247	235	0.00
20	E"	778i	739i	0.00
20	E"	778i	739i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.689
C2	0.000	0.000	-0.689
C3	0.000	0.000	1.912
C4	0.000	0.000	-1.912
C5	0.000	0.000	3.373
C6	0.000	0.000	-3.373
H7	0.000	1.023	3.757
H8	-0.886	-0.511	3.757
H9	0.886	-0.511	3.757
H10	0.000	1.023	-3.757
H11	0.886	-0.511	-3.757
H12	-0.886	-0.511	-3.757

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3772	1.2229	2.6002	2.6847	4.0619	3.2344	3.2344	3.2344	4.5618	4.5618	4.5618
C2	1.3772		2.6002	1.2229	4.0619	2.6847	4.5618	4.5618	4.5618	3.2344	3.2344	3.2344
C3	1.2229	2.6002		3.8231	1.4617	5.2848	2.1100	2.1100	2.1100	5.7601	5.7601	5.7601
C4	2.6002	1.2229	3.8231		5.2848	1.4617	5.7601	5.7601	5.7601	2.1100	2.1100	2.1100
C5	2.6847	4.0619	1.4617	5.2848		6.7466	1.0925	1.0925	1.0925	7.2033	7.2033	7.2033
C6	4.0619	2.6847	5.2848	1.4617	6.7466		7.2033	7.2033	7.2033	1.0925	1.0925	1.0925
H7	3.2344	4.5618	2.1100	5.7601	1.0925	7.2033		1.7716	1.7716	7.5141	7.7201	7.7201
H8	3.2344	4.5618	2.1100	5.7601	1.0925	7.2033	1.7716		1.7716	7.7201	7.7201	7.5141
H9	3.2344	4.5618	2.1100	5.7601	1.0925	7.2033	1.7716	1.7716		7.7201	7.5141	7.7201
H10	4.5618	3.2344	5.7601	2.1100	7.2033	1.0925	7.5141	7.7201	7.7201		1.7716	1.7716
H11	4.5618	3.2344	5.7601	2.1100	7.2033	1.0925	7.7201	7.7201	7.5141	1.7716		1.7716
H12	4.5618	3.2344	5.7601	2.1100	7.2033	1.0925	7.7201	7.5141	7.7201	1.7716	1.7716

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	110.566	C3	C5	H8	110.566
C3	C5	H9	110.566	C4	C6	H10	110.566
C4	C6	H11	110.566	C4	C6	H12	110.566
H7	C5	H8	108.355	H7	C5	H9	108.355
H8	C5	H9	108.355	H10	C6	H11	108.355
H10	C6	H12	108.355	H11	C6	H12	108.355

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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