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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	-151.868101
Energy at 298.15K
HF Energy	-151.233770
Nuclear repulsion energy	63.422263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2129	2129
2	Σ_g	937	937
3	Σ_u	1583	1583
4	Π_g	385	385
4	Π_g	385	385
5	Π_u	136	136
5	Π_u	136	136

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	1.953
C4	0.000	0.000	-1.953

	C1	C2	C3	C4
C1		1.2890	1.3089	2.5979
C2	1.2890		2.5979	1.3089
C3	1.3089	2.5979		3.9068
C4	2.5979	1.3089	3.9068

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

using model chemistry: CCSD(T)=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	-151.853996
Energy at 298.15K
HF Energy	-151.183580
Nuclear repulsion energy	63.182814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2064	2064
2	Σ_g	920	920
3	Σ_u	1572	1572
4	Π_g	474	474
4	Π_g	288	288
5	Π_u	190	190
5	Π_u	102	102

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	0.000	-0.649
C3	0.000	0.000	1.961
C4	0.000	0.000	-1.961

	C1	C2	C3	C4
C1		1.2971	1.3125	2.6096
C2	1.2971		2.6096	1.3125
C3	1.3125	2.6096		3.9220
C4	2.6096	1.3125	3.9220

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

using model chemistry: CCSD(T)=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)