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	hartrees
Energy at 0K	-229.561031
Energy at 298.15K	-229.559256
HF Energy	-229.561031
Nuclear repulsion energy	143.176869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3496	3361	0.00
2	Σ_g	2343	2253	0.00
3	Σ_g	2129	2046	0.00
4	Σ_g	644	619	0.00
5	Σ_u	3496	3361	276.83
6	Σ_u	2249	2161	1.12
7	Σ_u	1224	1177	3.47
8	Π_g	661	635	0.00
8	Π_g	661	635	0.00
9	Π_g	622	598	0.00
9	Π_g	622	598	0.00
10	Π_g	284	273	0.00
10	Π_g	284	273	0.00
11	Π_u	664	638	82.14
11	Π_u	664	638	82.14
12	Π_u	513	493	2.71
12	Π_u	513	493	2.71
13	Π_u	116	111	3.88
13	Π_u	116	111	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	1.974
C4	0.000	0.000	-1.974
C5	0.000	0.000	3.192
C6	0.000	0.000	-3.192
H7	0.000	0.000	4.264
H8	0.000	0.000	-4.264

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2255	1.3614	2.5870	2.5795	3.8051	3.6511	4.8766
C2	1.2255		2.5870	1.3614	3.8051	2.5795	4.8766	3.6511
C3	1.3614	2.5870		3.9484	1.2181	5.1665	2.2896	6.2381
C4	2.5870	1.3614	3.9484		5.1665	1.2181	6.2381	2.2896
C5	2.5795	3.8051	1.2181	5.1665		6.3846	1.0716	7.4561
C6	3.8051	2.5795	5.1665	1.2181	6.3846		7.4561	1.0716
H7	3.6511	4.8766	2.2896	6.2381	1.0716	7.4561		8.5277
H8	4.8766	3.6511	6.2381	2.2896	7.4561	1.0716	8.5277

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: B1B95/cc-pVDZ

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	0.231
2	C	0.231
3	C	0.400
4	C	0.400
5	C	-0.629
6	C	-0.629
7	H	-0.002
8	H	-0.002

<r²>	227.561
(<r²>)^1/2	15.085

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)