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	hartrees
Energy at 0K	-229.537572
Energy at 298.15K	-229.535937
HF Energy	-229.537572
Nuclear repulsion energy	143.492690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3498	3346	0.00
2	Σ_g	2327	2227	0.00
3	Σ_g	2124	2032	0.00
4	Σ_g	644	617	0.00
5	Σ_u	3498	3347	236.49
6	Σ_u	2242	2145	0.37
7	Σ_u	1224	1171	3.50
8	Π_g	780	746	0.00
8	Π_g	780	746	0.00
9	Π_g	601	575	0.00
9	Π_g	601	575	0.00
10	Π_g	294	281	0.00
10	Π_g	294	281	0.00
11	Π_u	643	615	57.13
11	Π_u	643	615	57.13
12	Π_u	580	555	53.45
12	Π_u	580	555	53.45
13	Π_u	119	114	3.64
13	Π_u	119	114	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	1.970
C4	0.000	0.000	-1.970
C5	0.000	0.000	3.185
C6	0.000	0.000	-3.185
H7	0.000	0.000	4.253
H8	0.000	0.000	-4.253

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2239	1.3582	2.5821	2.5735	3.7974	3.6410	4.8649
C2	1.2239		2.5821	1.3582	3.7974	2.5735	4.8649	3.6410
C3	1.3582	2.5821		3.9403	1.2153	5.1556	2.2828	6.2231
C4	2.5821	1.3582	3.9403		5.1556	1.2153	6.2231	2.2828
C5	2.5735	3.7974	1.2153	5.1556		6.3710	1.0675	7.4385
C6	3.7974	2.5735	5.1556	1.2153	6.3710		7.4385	1.0675
H7	3.6410	4.8649	2.2828	6.2231	1.0675	7.4385		8.5060
H8	4.8649	3.6410	6.2231	2.2828	7.4385	1.0675	8.5060

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: B3PW91/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.232
2	C	0.232
3	C	0.553
4	C	0.553
5	C	-1.070
6	C	-1.070
7	H	0.285
8	H	0.285

<r²>	226.264
(<r²>)^1/2	15.042

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)