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	hartrees
Energy at 0K	-231.879257
Energy at 298.15K	-231.882539
HF Energy	-231.879257
Nuclear repulsion energy	170.014855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3053	2915	0.00
2	A₁'	2395	2287	0.00
3	A₁'	1419	1355	0.00
4	A₁'	1312	1252	0.00
5	A₁'	570	544	0.00
6	A₁"	28	27	0.00
7	A₂"	3053	2915	64.66
8	A₂"	2286	2183	4.98
9	A₂"	1408	1345	8.96
10	A₂"	974	930	3.81
11	E'	3130	2989	10.64
11	E'	3130	2989	10.64
12	E'	1474	1407	18.18
12	E'	1474	1407	18.18
13	E'	1044	997	3.72
13	E'	1044	997	3.72
14	E'	381	364	6.96
14	E'	381	364	6.95
15	E'	105	100	8.96
15	E'	105	100	8.96
16	E"	3130	2989	0.00
16	E"	3130	2989	0.00
17	E"	1474	1407	0.00
17	E"	1474	1407	0.00
18	E"	1039	992	0.00
18	E"	1039	992	0.00
19	E"	673	643	0.00
19	E"	673	643	0.00
20	E"	244	233	0.00
20	E"	244	233	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	1.900
C4	0.000	0.000	-1.900
C5	0.000	0.000	3.351
C6	0.000	0.000	-3.351
H7	0.000	1.022	3.744
H8	-0.885	-0.511	3.744
H9	0.885	-0.511	3.744
H10	0.000	1.022	-3.744
H11	0.885	-0.511	-3.744
H12	-0.885	-0.511	-3.744

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3672	1.2164	2.5835	2.6676	4.0348	3.2267	3.2267	3.2267	4.5441	4.5441	4.5441
C2	1.3672		2.5835	1.2164	4.0348	2.6676	4.5441	4.5441	4.5441	3.2267	3.2267	3.2267
C3	1.2164	2.5835		3.7999	1.4512	5.2512	2.1086	2.1086	2.1086	5.7359	5.7359	5.7359
C4	2.5835	1.2164	3.7999		5.2512	1.4512	5.7359	5.7359	5.7359	2.1086	2.1086	2.1086
C5	2.6676	4.0348	1.4512	5.2512		6.7024	1.0954	1.0954	1.0954	7.1685	7.1685	7.1685
C6	4.0348	2.6676	5.2512	1.4512	6.7024		7.1685	7.1685	7.1685	1.0954	1.0954	1.0954
H7	3.2267	4.5441	2.1086	5.7359	1.0954	7.1685		1.7710	1.7710	7.4881	7.6947	7.6947
H8	3.2267	4.5441	2.1086	5.7359	1.0954	7.1685	1.7710		1.7710	7.6947	7.6947	7.4881
H9	3.2267	4.5441	2.1086	5.7359	1.0954	7.1685	1.7710	1.7710		7.6947	7.4881	7.6947
H10	4.5441	3.2267	5.7359	2.1086	7.1685	1.0954	7.4881	7.6947	7.6947		1.7710	1.7710
H11	4.5441	3.2267	5.7359	2.1086	7.1685	1.0954	7.6947	7.6947	7.4881	1.7710		1.7710
H12	4.5441	3.2267	5.7359	2.1086	7.1685	1.0954	7.6947	7.4881	7.6947	1.7710	1.7710

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	111.017	C3	C5	H8	111.017
C3	C5	H9	111.017	C4	C6	H10	111.017
C4	C6	H11	111.017	C4	C6	H12	111.017
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: HSEh1PBE/6-31+G**

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	0.806
2	C	0.806
3	C	-0.396
4	C	-0.396
5	C	-1.008
6	C	-1.008
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199

<r²>	293.318
(<r²>)^1/2	17.127

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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