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	hartrees
Energy at 0K	-232.029062
Energy at 298.15K	-232.032130
HF Energy	-232.029062
Nuclear repulsion energy	168.733827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2947	2924	0.00
2	A₁'	2287	2268	0.00
3	A₁'	1406	1395	0.00
4	A₁'	1279	1269	0.00
5	A₁'	551	547	0.00
6	A₁"	21	21	0.00
7	A₂"	2946	2923	105.67
8	A₂"	2194	2176	1.58
9	A₂"	1400	1389	43.74
10	A₂"	936	928	1.42
11	E'	3000	2975	28.67
11	E'	3000	2975	28.68
12	E'	1465	1453	10.74
12	E'	1465	1453	10.74
13	E'	1037	1028	5.71
13	E'	1037	1028	5.71
14	E'	351	348	3.45
14	E'	351	348	3.45
15	E'	104	103	5.49
15	E'	104	103	5.49
16	E"	3000	2975	0.00
16	E"	3000	2975	0.00
17	E"	1466	1454	0.00
17	E"	1466	1454	0.00
18	E"	1032	1024	0.00
18	E"	1032	1024	0.00
19	E"	639	634	0.00
19	E"	639	634	0.00
20	E"	229	228	0.00
20	E"	229	228	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.688
C2	0.000	0.000	-0.688
C3	0.000	0.000	1.914
C4	0.000	0.000	-1.914
C5	0.000	0.000	3.382
C6	0.000	0.000	-3.382
H7	0.000	1.029	3.779
H8	-0.891	-0.515	3.779
H9	0.891	-0.515	3.779
H10	0.000	1.029	-3.779
H11	0.891	-0.515	-3.779
H12	-0.891	-0.515	-3.779

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3755	1.2258	2.6014	2.6944	4.0699	3.2582	3.2582	3.2582	4.5840	4.5840	4.5840
C2	1.3755		2.6014	1.2258	4.0699	2.6944	4.5840	4.5840	4.5840	3.2582	3.2582	3.2582
C3	1.2258	2.6014		3.8272	1.4685	5.2957	2.1306	2.1306	2.1306	5.7851	5.7851	5.7851
C4	2.6014	1.2258	3.8272		5.2957	1.4685	5.7851	5.7851	5.7851	2.1306	2.1306	2.1306
C5	2.6944	4.0699	1.4685	5.2957		6.7642	1.1030	1.1030	1.1030	7.2349	7.2349	7.2349
C6	4.0699	2.6944	5.2957	1.4685	6.7642		7.2349	7.2349	7.2349	1.1030	1.1030	1.1030
H7	3.2582	4.5840	2.1306	5.7851	1.1030	7.2349		1.7824	1.7824	7.5584	7.7658	7.7658
H8	3.2582	4.5840	2.1306	5.7851	1.1030	7.2349	1.7824		1.7824	7.7658	7.7658	7.5584
H9	3.2582	4.5840	2.1306	5.7851	1.1030	7.2349	1.7824	1.7824		7.7658	7.5584	7.7658
H10	4.5840	3.2582	5.7851	2.1306	7.2349	1.1030	7.5584	7.7658	7.7658		1.7824	1.7824
H11	4.5840	3.2582	5.7851	2.1306	7.2349	1.1030	7.7658	7.7658	7.5584	1.7824		1.7824
H12	4.5840	3.2582	5.7851	2.1306	7.2349	1.1030	7.7658	7.5584	7.7658	1.7824	1.7824

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	111.101	C3	C5	H8	111.101
C3	C5	H9	111.101	C4	C6	H10	111.101
C4	C6	H11	111.101	C4	C6	H12	111.101
H7	C5	H8	107.793	H7	C5	H9	107.793
H8	C5	H9	107.793	H10	C6	H11	107.793
H10	C6	H12	107.793	H11	C6	H12	107.793

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

using model chemistry: BLYP/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	0.840
2	C	0.840
3	C	-0.800
4	C	-0.800
5	C	-0.549
6	C	-0.549
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170

<r²>	297.226
(<r²>)^1/2	17.240

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

using model chemistry: BLYP/6-31G*

States and conformations

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