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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	-152.009427
Energy at 298.15K
HF Energy	-151.839453
Nuclear repulsion energy	63.476973

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	2119	2119	0.00	53.79	0.54	0.70
2	Σ_g	936	936	0.00	77.34	0.34	0.51
3	Σ_u	1584	1584	346.85	0.00	0.33	0.50
4	Π_g	388	388	0.00	11.33	0.75	0.86
4	Π_g	388	388	0.00	11.33	0.75	0.86
5	Π_u	178	178	24.43	0.00	0.75	0.86
5	Π_u	178	178	24.43	0.00	0.00	0.00

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		1.2898	1.3069	2.5967
C2	1.2898		2.5967	1.3069
C3	1.3069	2.5967		3.9036
C4	2.5967	1.3069	3.9036

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

using model chemistry: B2PLYP/Def2TZVPP

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	-151.986484
Energy at 298.15K
HF Energy	-151.804386
Nuclear repulsion energy	63.292728

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.647
C2	0.000	0.000	-0.647
C3	0.000	0.000	1.957
C4	0.000	0.000	-1.957

	C1	C2	C3	C4
C1		1.2950	1.3099	2.6048
C2	1.2950		2.6048	1.3099
C3	1.3099	2.6048		3.9147
C4	2.6048	1.3099	3.9147

Number	Element	Mulliken
1	C	0.177
2	C	0.177
3	C	-0.177
4	C	-0.177

<r²>	66.945
(<r²>)^1/2	8.182

Number	Element	Mulliken
1	C	0.173
2	C	0.173
3	C	-0.173
4	C	-0.173

<r²>	67.281
(<r²>)^1/2	8.203

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

using model chemistry: B2PLYP/Def2TZVPP

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)