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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	-151.689060
Energy at 298.15K
HF Energy	-151.200370
Nuclear repulsion energy	62.290512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2067	2067
2	Σ_g	911	911
3	Σ_u	1528	1528
4	Π_g	199i	199i
4	Π_g	199i	199i
5	Π_u	125	125
5	Π_u	125	125

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.657
C2	0.000	0.000	-0.657
C3	0.000	0.000	1.989
C4	0.000	0.000	-1.989

	C1	C2	C3	C4
C1		1.3138	1.3324	2.6462
C2	1.3138		2.6462	1.3324
C3	1.3324	2.6462		3.9786
C4	2.6462	1.3324	3.9786

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

using model chemistry: MP4=FULL/daug-cc-pVDZ

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	-151.680630
Energy at 298.15K
HF Energy	-151.148374
Nuclear repulsion energy	61.834193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1999	1999
2	Σ_g	876	876
3	Σ_u	1512	1512
4	Π_g	136	136
4	Π_g	292i	292i
5	Π_u	165	165
5	Π_u	83	83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.662
C2	0.000	0.000	-0.662
C3	0.000	0.000	2.004
C4	0.000	0.000	-2.004

	C1	C2	C3	C4
C1		1.3246	1.3416	2.6662
C2	1.3246		2.6662	1.3416
C3	1.3416	2.6662		4.0077
C4	2.6662	1.3416	4.0077

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

using model chemistry: MP4=FULL/daug-cc-pVDZ

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)