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	hartrees
Energy at 0K	-231.397732
Energy at 298.15K
HF Energy	-230.590024
Nuclear repulsion energy	169.616147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3105	2914	0.00
2	A₁'	2480	2327	0.00
3	A₁'	1475	1384	0.00
4	A₁'	1304	1224	0.00
5	A₁'	566	532	0.00
6	A₁"	14i	13i	0.00
7	A₂"	3105	2914	41.18
8	A₂"	2352	2207	2.61
9	A₂"	1468	1377	9.42
10	A₂"	978	918	0.04
11	E'	3183	2987	15.99
11	E'	3183	2987	15.99
12	E'	1539	1444	14.84
12	E'	1539	1444	14.84
13	E'	1064	999	3.60
13	E'	1064	999	3.60
14	E'	269	252	3.59
14	E'	269	252	3.59
15	E'	108	101	6.56
15	E'	108	101	6.56
16	E"	3183	2987	0.00
16	E"	3183	2987	0.00
17	E"	1539	1444	0.00
17	E"	1539	1444	0.00
18	E"	1062	996	0.00
18	E"	1062	996	0.00
19	E"	442	415	0.00
19	E"	442	415	0.00
20	E"	75i	71i	0.00
20	E"	75i	71i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.693
C2	0.000	0.000	-0.693
C3	0.000	0.000	1.903
C4	0.000	0.000	-1.903
C5	0.000	0.000	3.368
C6	0.000	0.000	-3.368
H7	0.000	1.024	3.753
H8	-0.887	-0.512	3.753
H9	0.887	-0.512	3.753
H10	0.000	1.024	-3.753
H11	0.887	-0.512	-3.753
H12	-0.887	-0.512	-3.753

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3864	1.2102	2.5966	2.6752	4.0616	3.2262	3.2262	3.2262	4.5621	4.5621	4.5621
C2	1.3864		2.5966	1.2102	4.0616	2.6752	4.5621	4.5621	4.5621	3.2262	3.2262	3.2262
C3	1.2102	2.5966		3.8068	1.4650	5.2718	2.1137	2.1137	2.1137	5.7479	5.7479	5.7479
C4	2.5966	1.2102	3.8068		5.2718	1.4650	5.7479	5.7479	5.7479	2.1137	2.1137	2.1137
C5	2.6752	4.0616	1.4650	5.2718		6.7368	1.0936	1.0936	1.0936	7.1942	7.1942	7.1942
C6	4.0616	2.6752	5.2718	1.4650	6.7368		7.1942	7.1942	7.1942	1.0936	1.0936	1.0936
H7	3.2262	4.5621	2.1137	5.7479	1.0936	7.1942		1.7735	1.7735	7.5051	7.7118	7.7118
H8	3.2262	4.5621	2.1137	5.7479	1.0936	7.1942	1.7735		1.7735	7.7118	7.7118	7.5051
H9	3.2262	4.5621	2.1137	5.7479	1.0936	7.1942	1.7735	1.7735		7.7118	7.5051	7.7118
H10	4.5621	3.2262	5.7479	2.1137	7.1942	1.0936	7.5051	7.7118	7.7118		1.7735	1.7735
H11	4.5621	3.2262	5.7479	2.1137	7.1942	1.0936	7.7118	7.7118	7.5051	1.7735		1.7735
H12	4.5621	3.2262	5.7479	2.1137	7.1942	1.0936	7.7118	7.5051	7.7118	1.7735	1.7735

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	110.563	C3	C5	H8	110.563
C3	C5	H9	110.563	C4	C6	H10	110.563
C4	C6	H11	110.563	C4	C6	H12	110.563
H7	C5	H8	108.358	H7	C5	H9	108.358
H8	C5	H9	108.358	H10	C6	H11	108.358
H10	C6	H12	108.358	H11	C6	H12	108.358

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H6 (2,4-Hexadiyne)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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