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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	-150.653769
Energy at 298.15K
HF Energy	-150.322703
Nuclear repulsion energy	62.469501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2045	2002
2	Σ_g	887	868
3	Σ_u	1425	1395
4	Π_g	223i	218i
4	Π_g	223i	218i
5	Π_u	95	93
5	Π_u	95	93

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	1.985
C4	0.000	0.000	-1.985

	C1	C2	C3	C4
C1		1.2965	1.3368	2.6333
C2	1.2965		2.6333	1.3368
C3	1.3368	2.6333		3.9702
C4	2.6333	1.3368	3.9702

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

using model chemistry: MP4=FULL/3-21G

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	-150.646369
Energy at 298.15K
HF Energy	-150.278152
Nuclear repulsion energy	62.018385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1977	1935
2	Σ_g	849	831
3	Σ_u	1434	1404
4	Π_g	67i	65i
4	Π_g	203i	198i
5	Π_u	129	126
5	Π_u	115	113

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.654
C2	0.000	0.000	-0.654
C3	0.000	0.000	1.999
C4	0.000	0.000	-1.999

	C1	C2	C3	C4
C1		1.3090	1.3447	2.6537
C2	1.3090		2.6537	1.3447
C3	1.3447	2.6537		3.9983
C4	2.6537	1.3447	3.9983

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

using model chemistry: MP4=FULL/3-21G

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)