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	hartrees
Energy at 0K	-231.983176
Energy at 298.15K	-231.986219
Nuclear repulsion energy	168.382591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2945	2922	0.00
2	A	2305	2288	0.00
3	A	1428	1417	0.00
4	A	1282	1272	0.00
5	A	549	545	0.00
6	A	47	46	0.00
7	A	2944	2921	114.30
8	A	2196	2180	1.80
9	A	1424	1414	20.25
10	A	935	927	0.65
11	A	3002	2979	36.72
11	A	3002	2979	36.73
12	A	1483	1472	14.91
12	A	1483	1472	14.90
13	A	1058	1050	8.83
13	A	1058	1050	8.83
14	A	342	340	5.07
14	A	342	340	5.07
15	A	94	93	5.73
15	A	94	93	5.73
16	A	3002	2980	0.00
16	A	3002	2980	0.00
17	A	1484	1472	0.00
17	A	1484	1472	0.00
18	A	1053	1045	0.00
18	A	1053	1045	0.00
19	A	587	583	0.00
19	A	587	583	0.00
20	A	230	228	0.00
20	A	230	228	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.684
C2	0.000	0.000	-0.684
C3	0.000	0.000	1.917
C4	0.000	0.000	-1.917
C5	0.000	0.000	3.382
C6	0.000	0.000	-3.382
H7	0.000	1.028	3.789
H8	-0.891	-0.514	3.789
H9	0.891	-0.514	3.789
H10	0.000	1.028	-3.789
H11	0.891	-0.514	-3.789
H12	-0.891	-0.514	-3.789

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3683	1.2329	2.6012	2.6981	4.0664	3.2703	3.2703	3.2703	4.5894	4.5894	4.5894
C2	1.3683		2.6012	1.2329	4.0664	2.6981	4.5894	4.5894	4.5894	3.2703	3.2703	3.2703
C3	1.2329	2.6012		3.8342	1.4652	5.2994	2.1354	2.1354	2.1354	5.7976	5.7976	5.7976
C4	2.6012	1.2329	3.8342		5.2994	1.4652	5.7976	5.7976	5.7976	2.1354	2.1354	2.1354
C5	2.6981	4.0664	1.4652	5.2994		6.7646	1.1058	1.1058	1.1058	7.2442	7.2442	7.2442
C6	4.0664	2.6981	5.2994	1.4652	6.7646		7.2442	7.2442	7.2442	1.1058	1.1058	1.1058
H7	3.2703	4.5894	2.1354	5.7976	1.1058	7.2442		1.7813	1.7813	7.5771	7.7837	7.7837
H8	3.2703	4.5894	2.1354	5.7976	1.1058	7.2442	1.7813		1.7813	7.7837	7.7837	7.5771
H9	3.2703	4.5894	2.1354	5.7976	1.1058	7.2442	1.7813	1.7813		7.7837	7.5771	7.7837
H10	4.5894	3.2703	5.7976	2.1354	7.2442	1.1058	7.5771	7.7837	7.7837		1.7813	1.7813
H11	4.5894	3.2703	5.7976	2.1354	7.2442	1.1058	7.7837	7.7837	7.5771	1.7813		1.7813
H12	4.5894	3.2703	5.7976	2.1354	7.2442	1.1058	7.7837	7.5771	7.7837	1.7813	1.7813

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	111.556	C3	C5	H8	111.556
C3	C5	H9	111.556	C4	C6	H10	111.556
C4	C6	H11	111.556	C4	C6	H12	111.556
H7	C5	H8	107.308	H7	C5	H9	107.308
H8	C5	H9	107.308	H10	C6	H11	107.308
H10	C6	H12	107.308	H11	C6	H12	107.308

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	0.065
2	C	0.065
3	C	-0.210
4	C	-0.210
5	C	-0.333
6	C	-0.333
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.159
12	H	0.159

<r²>	298.580
(<r²>)^1/2	17.279

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)