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	hartrees
Energy at 0K	-230.593545
Energy at 298.15K	-230.597010
HF Energy	-230.593545
Nuclear repulsion energy	170.217595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3055	2943	0.00
2	A₁'	2431	2342	0.00
3	A₁'	1464	1410	0.00
4	A₁'	1304	1256	0.00
5	A₁'	564	543	0.00
6	A₁"	11	11	0.00
7	A₂"	3055	2943	30.70
8	A₂"	2305	2221	6.52
9	A₂"	1461	1408	0.72
10	A₂"	956	921	0.62
11	E'	3124	3009	10.27
11	E'	3124	3009	10.28
12	E'	1540	1483	21.22
12	E'	1540	1483	21.22
13	E'	1097	1057	14.47
13	E'	1097	1057	14.47
14	E'	436	420	9.04
14	E'	436	420	9.04
15	E'	95	92	7.30
15	E'	95	92	7.30
16	E"	3124	3009	0.00
16	E"	3124	3009	0.00
17	E"	1540	1483	0.00
17	E"	1540	1483	0.00
18	E"	1095	1055	0.00
18	E"	1095	1055	0.00
19	E"	739	712	0.00
19	E"	739	712	0.00
20	E"	261	252	0.00
20	E"	261	252	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	0.000	-0.680
C3	0.000	0.000	1.893
C4	0.000	0.000	-1.893
C5	0.000	0.000	3.347
C6	0.000	0.000	-3.347
H7	0.000	1.026	3.737
H8	-0.888	-0.513	3.737
H9	0.888	-0.513	3.737
H10	0.000	1.026	-3.737
H11	0.888	-0.513	-3.737
H12	-0.888	-0.513	-3.737

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3594	1.2137	2.5730	2.6675	4.0268	3.2246	3.2246	3.2246	4.5341	4.5341	4.5341
C2	1.3594		2.5730	1.2137	4.0268	2.6675	4.5341	4.5341	4.5341	3.2246	3.2246	3.2246
C3	1.2137	2.5730		3.7867	1.4538	5.2405	2.1097	2.1097	2.1097	5.7228	5.7228	5.7228
C4	2.5730	1.2137	3.7867		5.2405	1.4538	5.7228	5.7228	5.7228	2.1097	2.1097	2.1097
C5	2.6675	4.0268	1.4538	5.2405		6.6943	1.0974	1.0974	1.0974	7.1578	7.1578	7.1578
C6	4.0268	2.6675	5.2405	1.4538	6.6943		7.1578	7.1578	7.1578	1.0974	1.0974	1.0974
H7	3.2246	4.5341	2.1097	5.7228	1.0974	7.1578		1.7768	1.7768	7.4736	7.6819	7.6819
H8	3.2246	4.5341	2.1097	5.7228	1.0974	7.1578	1.7768		1.7768	7.6819	7.6819	7.4736
H9	3.2246	4.5341	2.1097	5.7228	1.0974	7.1578	1.7768	1.7768		7.6819	7.4736	7.6819
H10	4.5341	3.2246	5.7228	2.1097	7.1578	1.0974	7.4736	7.6819	7.6819		1.7768	1.7768
H11	4.5341	3.2246	5.7228	2.1097	7.1578	1.0974	7.6819	7.6819	7.4736	1.7768		1.7768
H12	4.5341	3.2246	5.7228	2.1097	7.1578	1.0974	7.6819	7.4736	7.6819	1.7768	1.7768

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	110.798	C3	C5	H8	110.798
C3	C5	H9	110.798	C4	C6	H10	110.798
C4	C6	H11	110.798	C4	C6	H12	110.798
H7	C5	H8	108.112	H7	C5	H9	108.112
H8	C5	H9	108.112	H10	C6	H11	108.112
H10	C6	H12	108.112	H11	C6	H12	108.112

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

using model chemistry: HSEh1PBE/3-21G

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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