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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ

	hartrees
Energy at 0K	-151.790260
Energy at 298.15K
HF Energy	-151.231269
Nuclear repulsion energy	63.084216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2101	2048
2	Σ_g	920	897
3	Σ_u	1566	1526
4	Π_g	357	348
4	Π_g	357	348
5	Π_u	160	156
5	Π_u	160	156

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.964
C4	0.000	0.000	-1.964

	C1	C2	C3	C4
C1		1.2955	1.3167	2.6122
C2	1.2955		2.6122	1.3167
C3	1.3167	2.6122		3.9289
C4	2.6122	1.3167	3.9289

All results from a given calculation for C₄ (Carbon tetramer)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ)

	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
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.776188
Energy at 298.15K
HF Energy	-151.180618
Nuclear repulsion energy	62.804979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2032	1981
2	Σ_g	902	879
3	Σ_u	1555	1515
4	Π_g	443	431
4	Π_g	251	245
5	Π_u	201	196
5	Π_u	128	125

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.652
C2	0.000	0.000	-0.652
C3	0.000	0.000	1.972
C4	0.000	0.000	-1.972

	C1	C2	C3	C4
C1		1.3044	1.3201	2.6245
C2	1.3044		2.6245	1.3201
C3	1.3201	2.6245		3.9446
C4	2.6245	1.3201	3.9446

All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σ)

All results from a given calculation for C₄ (Carbon tetramer)

State 1 (³Σ_g)

State 2 (¹Σ)