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	hartrees
Energy at 0K	-229.495520
Energy at 298.15K	-229.494230
HF Energy	-229.495520
Nuclear repulsion energy	143.182004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3519	3519	0.00
2	Σ_g	2418	2418	0.00
3	Σ_g	2160	2160	0.00
4	Σ_g	640	640	0.00
5	Σ_u	3519	3519	246.11
6	Σ_u	2286	2286	0.00
7	Σ_u	1211	1211	2.16
8	Π_g	985	985	0.00
8	Π_g	985	985	0.00
9	Π_g	746	746	0.00
9	Π_g	746	746	0.00
10	Π_g	275	275	0.00
10	Π_g	275	275	0.00
11	Π_u	815	815	117.83
11	Π_u	815	815	117.83
12	Π_u	587	587	21.48
12	Π_u	587	587	21.48
13	Π_u	111	111	4.10
13	Π_u	111	111	4.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	1.981
C4	0.000	0.000	-1.981
C5	0.000	0.000	3.194
C6	0.000	0.000	-3.194
H7	0.000	0.000	4.258
H8	0.000	0.000	-4.258

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2180	1.3719	2.5899	2.5847	3.8027	3.6494	4.8674
C2	1.2180		2.5899	1.3719	3.8027	2.5847	4.8674	3.6494
C3	1.3719	2.5899		3.9618	1.2128	5.1746	2.2775	6.2394
C4	2.5899	1.3719	3.9618		5.1746	1.2128	6.2394	2.2775
C5	2.5847	3.8027	1.2128	5.1746		6.3875	1.0647	7.4522
C6	3.8027	2.5847	5.1746	1.2128	6.3875		7.4522	1.0647
H7	3.6494	4.8674	2.2775	6.2394	1.0647	7.4522		8.5169
H8	4.8674	3.6494	6.2394	2.2775	7.4522	1.0647	8.5169

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: M06-2X/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	-0.653
2	C	-0.653
3	C	0.796
4	C	0.796
5	C	-0.482
6	C	-0.482
7	H	0.339
8	H	0.339

<r²>	227.821
(<r²>)^1/2	15.094

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)