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	hartrees
Energy at 0K	-232.234162
Energy at 298.15K
HF Energy	-232.234162
Nuclear repulsion energy	170.389493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3015	2919	0.00
2	A₁'	2349	2275	0.00
3	A₁'	1419	1374	0.00
4	A₁'	1292	1251	0.00
5	A₁'	559	541	0.00
6	A₁"	8i	8i	0.00
7	A₂"	3015	2919	68.90
8	A₂"	2250	2179	4.51
9	A₂"	1413	1368	20.43
10	A₂"	952	922	3.05
11	E'	3074	2976	17.89
11	E'	3074	2976	17.89
12	E'	1483	1436	13.78
12	E'	1483	1436	13.76
13	E'	1049	1016	1.58
13	E'	1049	1016	1.57
14	E'	368	357	4.65
14	E'	368	357	4.65
15	E'	100	97	7.46
15	E'	100	97	7.45
16	E"	3074	2977	0.00
16	E"	3074	2977	0.00
17	E"	1483	1436	0.00
17	E"	1483	1436	0.00
18	E"	1043	1010	0.00
18	E"	1043	1010	0.00
19	E"	512	495	0.00
19	E"	512	495	0.00
20	E"	244	236	0.00
20	E"	244	236	0.00

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	1.893
C4	0.000	0.000	-1.893
C5	0.000	0.000	3.349
C6	0.000	0.000	-3.349
H7	0.000	1.022	3.734
H8	-0.885	-0.511	3.734
H9	0.885	-0.511	3.734
H10	0.000	1.022	-3.734
H11	0.885	-0.511	-3.734
H12	-0.885	-0.511	-3.734

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3670	1.2099	2.5768	2.6658	4.0327	3.2172	3.2172	3.2172	4.5342	4.5342	4.5342
C2	1.3670		2.5768	1.2099	4.0327	2.6658	4.5342	4.5342	4.5342	3.2172	3.2172	3.2172
C3	1.2099	2.5768		3.7867	1.4559	5.2426	2.1054	2.1054	2.1054	5.7194	5.7194	5.7194
C4	2.5768	1.2099	3.7867		5.2426	1.4559	5.7194	5.7194	5.7194	2.1054	2.1054	2.1054
C5	2.6658	4.0327	1.4559	5.2426		6.6985	1.0923	1.0923	1.0923	7.1566	7.1566	7.1566
C6	4.0327	2.6658	5.2426	1.4559	6.6985		7.1566	7.1566	7.1566	1.0923	1.0923	1.0923
H7	3.2172	4.5342	2.1054	5.7194	1.0923	7.1566		1.7707	1.7707	7.4679	7.6750	7.6750
H8	3.2172	4.5342	2.1054	5.7194	1.0923	7.1566	1.7707		1.7707	7.6750	7.6750	7.4679
H9	3.2172	4.5342	2.1054	5.7194	1.0923	7.1566	1.7707	1.7707		7.6750	7.4679	7.6750
H10	4.5342	3.2172	5.7194	2.1054	7.1566	1.0923	7.4679	7.6750	7.6750		1.7707	1.7707
H11	4.5342	3.2172	5.7194	2.1054	7.1566	1.0923	7.6750	7.6750	7.4679	1.7707		1.7707
H12	4.5342	3.2172	5.7194	2.1054	7.1566	1.0923	7.6750	7.4679	7.6750	1.7707	1.7707

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	110.622	C3	C5	H8	110.622
C3	C5	H9	110.622	C4	C6	H10	110.622
C4	C6	H11	110.622	C4	C6	H12	110.622
H7	C5	H8	108.296	H7	C5	H9	108.296
H8	C5	H9	108.296	H10	C6	H11	108.296
H10	C6	H12	108.296	H11	C6	H12	108.296

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

using model chemistry: TPSSh/cc-pVTZ

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	0.382
2	C	0.382
3	C	-0.438
4	C	-0.438
5	C	-0.245
6	C	-0.245
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.100

<r²>	291.972
(<r²>)^1/2	17.087

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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