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	hartrees
Energy at 0K	-231.864339
Energy at 298.15K
HF Energy	-231.608526
Nuclear repulsion energy	169.508796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3i	3i	0.00
2	A₁'	3073	2917	0.00
3	A₁'	2351	2232	0.00
4	A₁'	1461	1387	0.00
5	A₁'	1304	1238	0.00
6	A₁'	562	533	0.00
7	A₂	3073	2917	63.13
8	A₂	2247	2133	1.95
9	A₂	1454	1380	25.53
10	A₂	964	915	0.08
11	E	3144	2984	0.00
11	E	3144	2984	0.00
12	E	1526	1448	0.00
12	E	1526	1448	0.00
13	E	1064	1010	0.00
13	E	1064	1010	0.00
14	E	508	482	0.00
14	E	508	482	0.00
15	E	200	189	0.00
15	E	200	189	0.00
16	E'	3144	2984	19.95
16	E'	3144	2984	19.96
17	E'	1526	1448	12.70
17	E'	1526	1448	12.70
18	E'	1069	1015	4.52
18	E'	1069	1015	4.52
19	E'	310	294	3.66
19	E'	310	294	3.66
20	E'	105	99	5.81
20	E'	105	99	5.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.685
C2	0.000	0.000	-0.685
C3	0.000	0.000	1.905
C4	0.000	0.000	-1.905
C5	0.000	0.000	3.364
C6	0.000	0.000	-3.364
H7	0.000	1.021	3.757
H8	-0.885	-0.511	3.757
H9	0.885	-0.511	3.757
H10	0.000	1.021	-3.757
H11	0.885	-0.511	-3.757
H12	-0.885	-0.511	-3.757

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3698	1.2199	2.5897	2.6794	4.0492	3.2372	3.2372	3.2372	4.5576	4.5576	4.5576
C2	1.3698		2.5897	1.2199	4.0492	2.6794	4.5576	4.5576	4.5576	3.2372	3.2372	3.2372
C3	1.2199	2.5897		3.8097	1.4594	5.2691	2.1149	2.1149	2.1149	5.7530	5.7530	5.7530
C4	2.5897	1.2199	3.8097		5.2691	1.4594	5.7530	5.7530	5.7530	2.1149	2.1149	2.1149
C5	2.6794	4.0492	1.4594	5.2691		6.7285	1.0943	1.0943	1.0943	7.1939	7.1939	7.1939
C6	4.0492	2.6794	5.2691	1.4594	6.7285		7.1939	7.1939	7.1939	1.0943	1.0943	1.0943
H7	3.2372	4.5576	2.1149	5.7530	1.0943	7.1939		1.7693	1.7693	7.5134	7.7189	7.7189
H8	3.2372	4.5576	2.1149	5.7530	1.0943	7.1939	1.7693		1.7693	7.7189	7.7189	7.5134
H9	3.2372	4.5576	2.1149	5.7530	1.0943	7.1939	1.7693	1.7693		7.7189	7.5134	7.7189
H10	4.5576	3.2372	5.7530	2.1149	7.1939	1.0943	7.5134	7.7189	7.7189		1.7693	1.7693
H11	4.5576	3.2372	5.7530	2.1149	7.1939	1.0943	7.7189	7.7189	7.5134	1.7693		1.7693
H12	4.5576	3.2372	5.7530	2.1149	7.1939	1.0943	7.7189	7.5134	7.7189	1.7693	1.7693

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	111.016	C3	C5	H8	111.016
C3	C5	H9	111.016	C4	C6	H10	111.016
C4	C6	H11	111.016	C4	C6	H12	111.016
H7	C5	H8	107.883	H7	C5	H9	107.883
H8	C5	H9	107.883	H10	C6	H11	107.883
H10	C6	H12	107.883	H11	C6	H12	107.883

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

using model chemistry: B2PLYP/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
1	C	0.566
2	C	0.566
3	C	-0.635
4	C	-0.635
5	C	-0.516
6	C	-0.516
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195
11	H	0.195
12	H	0.195

<r²>	295.005
(<r²>)^1/2	17.176

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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