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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	-151.959280
Energy at 298.15K
HF Energy	-151.959280
Nuclear repulsion energy	63.586172

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	2145	2063	0.00	62.97	0.56	0.72
2	Σ_g	946	910	0.00	104.05	0.32	0.48
3	Σ_u	1600	1539	326.00	0.00	0.00	0.00
4	Π_g	361	347	0.00	24.93	0.75	0.86
4	Π_g	361	347	0.00	24.93	0.75	0.86
5	Π_u	170	164	26.76	0.00	0.00	0.00
5	Π_u	170	164	26.76	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.642
C2	0.000	0.000	-0.642
C3	0.000	0.000	1.949
C4	0.000	0.000	-1.949

	C1	C2	C3	C4
C1		1.2847	1.3064	2.5911
C2	1.2847		2.5911	1.3064
C3	1.3064	2.5911		3.8975
C4	2.5911	1.3064	3.8975

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

using model chemistry: HSEh1PBE/aug-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	-151.926141
Energy at 298.15K
HF Energy	-151.926141
Nuclear repulsion energy	63.494303

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	1.951
C4	0.000	0.000	-1.951

	C1	C2	C3	C4
C1		1.2892	1.3067	2.5959
C2	1.2892		2.5959	1.3067
C3	1.3067	2.5959		3.9026
C4	2.5959	1.3067	3.9026

Number	Element	Mulliken
1	C	0.613
2	C	0.613
3	C	-0.613
4	C	-0.613

<r²>	66.646
(<r²>)^1/2	8.164

Number	Element	Mulliken
1	C	0.588
2	C	0.588
3	C	-0.588
4	C	-0.588

<r²>	66.800
(<r²>)^1/2	8.173

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

using model chemistry: HSEh1PBE/aug-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)