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	hartrees
Energy at 0K	-34.844094
Energy at 298.15K	-34.843344
HF Energy	-34.844094
Nuclear repulsion energy	66.207676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3453	3365	0.00
2	Σ_g	2285	2226	0.00
3	Σ_g	2049	1996	0.00
4	Σ_g	616	600	0.00
5	Σ_u	3453	3365	237.13
6	Σ_u	2176	2121	4.82
7	Σ_u	1178	1148	4.11
8	Π_g	1044	1017	0.00
8	Π_g	1044	1017	0.00
9	Π_g	651	634	0.00
9	Π_g	651	634	0.00
10	Π_g	363	354	0.00
10	Π_g	363	354	0.00
11	Π_u	1191	1161	103.94
11	Π_u	1191	1161	103.94
12	Π_u	710	691	92.76
12	Π_u	710	691	92.76
13	Π_u	143	139	5.82
13	Π_u	143	139	5.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.617
C2	0.000	0.000	-0.617
C3	0.000	0.000	1.992
C4	0.000	0.000	-1.992
C5	0.000	0.000	3.220
C6	0.000	0.000	-3.220
H7	0.000	0.000	4.285
H8	0.000	0.000	-4.285

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2348	1.3744	2.6091	2.6023	3.8371	3.6675	4.9022
C2	1.2348		2.6091	1.3744	3.8371	2.6023	4.9022	3.6675
C3	1.3744	2.6091		3.9835	1.2279	5.2114	2.2931	6.2766
C4	2.6091	1.3744	3.9835		5.2114	1.2279	6.2766	2.2931
C5	2.6023	3.8371	1.2279	5.2114		6.4393	1.0652	7.5045
C6	3.8371	2.6023	5.2114	1.2279	6.4393		7.5045	1.0652
H7	3.6675	4.9022	2.2931	6.2766	1.0652	7.5045		8.5697
H8	4.9022	3.6675	6.2766	2.2931	7.5045	1.0652	8.5697

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	180.000	C4	C6	H8	180.000

All results from a given calculation for C₆H₂ (hexatriyne)

using model chemistry: B3LYP/CEP-121G

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	0.627
2	C	0.627
3	C	2.839
4	C	2.839
5	C	-3.813
6	C	-3.813
7	H	0.346
8	H	0.346

<r²>	172.440
(<r²>)^1/2	13.132

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)