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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	-151.863442
Energy at 298.15K
HF Energy	-151.233852
Nuclear repulsion energy	63.465943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2114	2114
2	Σ_g	937	937
3	Σ_u	1563	1563
4	Π_g	418	418
4	Π_g	418	418
5	Π_u	158	158
5	Π_u	158	158

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.952
C4	0.000	0.000	-1.952

	C1	C2	C3	C4
C1		1.2909	1.3069	2.5977
C2	1.2909		2.5977	1.3069
C3	1.3069	2.5977		3.9046
C4	2.5977	1.3069	3.9046

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

using model chemistry: MP4=FULL/daug-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	-151.855365
Energy at 298.15K
HF Energy	-151.182999
Nuclear repulsion energy	63.024571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2051	2051
2	Σ_g	905	905
3	Σ_u	1552	1552
4	Π_g	471	471
4	Π_g	363	363
5	Π_u	191	191
5	Π_u	127	127

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.650
C2	0.000	0.000	-0.650
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965

	C1	C2	C3	C4
C1		1.3007	1.3150	2.6157
C2	1.3007		2.6157	1.3150
C3	1.3150	2.6157		3.9307
C4	2.6157	1.3150	3.9307

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

using model chemistry: MP4=FULL/daug-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)