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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	-151.914074
Energy at 298.15K
HF Energy	-151.914074
Nuclear repulsion energy	63.009490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2157	2074	0.00	62.94	0.51	0.68
2	Σ_g	947	910	0.00	107.04	0.30	0.47
3	Σ_u	1603	1541	329.47	0.00	0.00	0.00
4	Π_g	233	224	0.00	17.06	0.75	0.86
4	Π_g	233	224	0.00	17.06	0.75	0.86
5	Π_u	153	147	24.50	0.00	0.00	0.00
5	Π_u	153	147	24.50	0.00	0.00	0.00

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	1.967
C4	0.000	0.000	-1.967

	C1	C2	C3	C4
C1		1.2960	1.3186	2.6146
C2	1.2960		2.6146	1.3186
C3	1.3186	2.6146		3.9332
C4	2.6146	1.3186	3.9332

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

using model chemistry: PBE1PBE/aug-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	-151.880799
Energy at 298.15K
HF Energy	-151.880799
Nuclear repulsion energy	62.913479

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	1.969
C4	0.000	0.000	-1.969

	C1	C2	C3	C4
C1		1.3007	1.3190	2.6197
C2	1.3007		2.6197	1.3190
C3	1.3190	2.6197		3.9387
C4	2.6197	1.3190	3.9387

Number	Element	Mulliken
1	C	0.755
2	C	0.755
3	C	-0.755
4	C	-0.755

<r²>	67.612
(<r²>)^1/2	8.223

Number	Element	Mulliken
1	C	0.727
2	C	0.727
3	C	-0.727
4	C	-0.727

<r²>	67.770
(<r²>)^1/2	8.232

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

using model chemistry: PBE1PBE/aug-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)