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	hartrees
Energy at 0K	-232.193985
Energy at 298.15K	-232.197304
Nuclear repulsion energy	170.306956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3022	2920	0.00
2	A	2374	2294	0.00
3	A	1432	1384	0.00
4	A	1293	1250	0.00
5	A	560	541	0.00
6	A	46	45	0.00
7	A	3021	2919	78.01
8	A	2270	2194	5.75
9	A	1425	1377	13.57
10	A	954	922	1.75
11	A	3078	2974	26.46
11	A	3078	2974	26.45
12	A	1492	1442	16.25
12	A	1492	1442	16.25
13	A	1060	1024	3.53
13	A	1060	1024	3.53
14	A	389	376	7.18
14	A	389	376	7.18
15	A	103	99	6.93
15	A	103	99	6.93
16	A	3078	2974	0.00
16	A	3078	2974	0.00
17	A	1492	1442	0.00
17	A	1492	1442	0.00
18	A	1056	1021	0.00
18	A	1056	1021	0.00
19	A	653	631	0.00
19	A	653	631	0.00
20	A	248	239	0.00
20	A	248	239	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	0.000	-0.682
C3	0.000	0.000	1.892
C4	0.000	0.000	-1.892
C5	0.000	0.000	3.346
C6	0.000	0.000	-3.346
H7	0.000	1.021	3.741
H8	-0.884	-0.510	3.741
H9	0.884	-0.510	3.741
H10	0.000	1.021	-3.741
H11	0.884	-0.510	-3.741
H12	-0.884	-0.510	-3.741

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3646	1.2098	2.5744	2.6639	4.0285	3.2249	3.2249	3.2249	4.5400	4.5400	4.5400
C2	1.3646		2.5744	1.2098	4.0285	2.6639	4.5400	4.5400	4.5400	3.2249	3.2249	3.2249
C3	1.2098	2.5744		3.7842	1.4541	5.2383	2.1123	2.1123	2.1123	5.7253	5.7253	5.7253
C4	2.5744	1.2098	3.7842		5.2383	1.4541	5.7253	5.7253	5.7253	2.1123	2.1123	2.1123
C5	2.6639	4.0285	1.4541	5.2383		6.6924	1.0945	1.0945	1.0945	7.1607	7.1607	7.1607
C6	4.0285	2.6639	5.2383	1.4541	6.6924		7.1607	7.1607	7.1607	1.0945	1.0945	1.0945
H7	3.2249	4.5400	2.1123	5.7253	1.0945	7.1607		1.7679	1.7679	7.4829	7.6889	7.6889
H8	3.2249	4.5400	2.1123	5.7253	1.0945	7.1607	1.7679		1.7679	7.6889	7.6889	7.4829
H9	3.2249	4.5400	2.1123	5.7253	1.0945	7.1607	1.7679	1.7679		7.6889	7.4829	7.6889
H10	4.5400	3.2249	5.7253	2.1123	7.1607	1.0945	7.4829	7.6889	7.6889		1.7679	1.7679
H11	4.5400	3.2249	5.7253	2.1123	7.1607	1.0945	7.6889	7.6889	7.4829	1.7679		1.7679
H12	4.5400	3.2249	5.7253	2.1123	7.1607	1.0945	7.6889	7.4829	7.6889	1.7679	1.7679

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	111.168	C3	C5	H8	111.168
C3	C5	H9	111.168	C4	C6	H10	111.168
C4	C6	H11	111.168	C4	C6	H12	111.168
H7	C5	H8	107.722	H7	C5	H9	107.722
H8	C5	H9	107.722	H10	C6	H11	107.722
H10	C6	H12	107.722	H11	C6	H12	107.722

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.229	-0.136
2	C	-0.229	-0.136
3	C	0.136	0.091
4	C	0.136	0.091
5	C	-0.643	-0.417
6	C	-0.643	-0.417
7	H	0.245	0.154
8	H	0.245	0.154
9	H	0.245	0.154
10	H	0.245	0.154
11	H	0.245	0.154
12	H	0.245	0.154

<r²>	292.558
(<r²>)^1/2	17.104

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

using model chemistry: B3LYP/6-311G*

States and conformations

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