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	hartrees
Energy at 0K	-232.174637
Energy at 298.15K
HF Energy	-232.174637
Nuclear repulsion energy	170.172668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3020	2914	0.00
2	A₁'	2367	2284	0.00
3	A₁'	1418	1368	0.00
4	A₁'	1300	1254	0.00
5	A₁'	561	542	0.00
6	A₁"	17i	16i	0.00
7	A₂"	3019	2913	78.82
8	A₂"	2262	2183	4.60
9	A₂"	1410	1361	34.14
10	A₂"	956	922	1.94
11	E'	3085	2977	20.26
11	E'	3085	2977	20.26
12	E'	1484	1432	10.75
12	E'	1484	1432	10.74
13	E'	1048	1011	2.42
13	E'	1048	1011	2.42
14	E'	367	354	3.96
14	E'	367	354	3.96
15	E'	100	96	6.04
15	E'	100	96	6.04
16	E"	3085	2977	0.00
16	E"	3085	2977	0.00
17	E"	1484	1432	0.00
17	E"	1484	1432	0.00
18	E"	1042	1006	0.00
18	E"	1042	1006	0.00
19	E"	516	498	0.00
19	E"	516	498	0.00
20	E"	246	237	0.00
20	E"	246	237	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.683
C2	0.000	0.000	-0.683
C3	0.000	0.000	1.895
C4	0.000	0.000	-1.895
C5	0.000	0.000	3.353
C6	0.000	0.000	-3.353
H7	0.000	1.024	3.741
H8	-0.887	-0.512	3.741
H9	0.887	-0.512	3.741
H10	0.000	1.024	-3.741
H11	0.887	-0.512	-3.741
H12	-0.887	-0.512	-3.741

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3653	1.2128	2.5781	2.6703	4.0356	3.2248	3.2248	3.2248	4.5402	4.5402	4.5402
C2	1.3653		2.5781	1.2128	4.0356	2.6703	4.5402	4.5402	4.5402	3.2248	3.2248	3.2248
C3	1.2128	2.5781		3.7908	1.4575	5.2484	2.1102	2.1102	2.1102	5.7283	5.7283	5.7283
C4	2.5781	1.2128	3.7908		5.2484	1.4575	5.7283	5.7283	5.7283	2.1102	2.1102	2.1102
C5	2.6703	4.0356	1.4575	5.2484		6.7059	1.0949	1.0949	1.0949	7.1670	7.1670	7.1670
C6	4.0356	2.6703	5.2484	1.4575	6.7059		7.1670	7.1670	7.1670	1.0949	1.0949	1.0949
H7	3.2248	4.5402	2.1102	5.7283	1.0949	7.1670		1.7735	1.7735	7.4811	7.6885	7.6885
H8	3.2248	4.5402	2.1102	5.7283	1.0949	7.1670	1.7735		1.7735	7.6885	7.6885	7.4811
H9	3.2248	4.5402	2.1102	5.7283	1.0949	7.1670	1.7735	1.7735		7.6885	7.4811	7.6885
H10	4.5402	3.2248	5.7283	2.1102	7.1670	1.0949	7.4811	7.6885	7.6885		1.7735	1.7735
H11	4.5402	3.2248	5.7283	2.1102	7.1670	1.0949	7.6885	7.6885	7.4811	1.7735		1.7735
H12	4.5402	3.2248	5.7283	2.1102	7.1670	1.0949	7.6885	7.4811	7.6885	1.7735	1.7735

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	110.734	C3	C5	H8	110.734
C3	C5	H9	110.734	C4	C6	H10	110.734
C4	C6	H11	110.734	C4	C6	H12	110.734
H7	C5	H8	108.179	H7	C5	H9	108.179
H8	C5	H9	108.179	H10	C6	H11	108.179
H10	C6	H12	108.179	H11	C6	H12	108.179

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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