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	hartrees
Energy at 0K	-404.827739
Energy at 298.15K	-404.826997
HF Energy	-404.827739
Nuclear repulsion energy	323.662673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2330	2288	0.00
2	A₁	599	588	0.00
3	E	634	623	0.00
3	E	634	623	0.00
4	E	129	127	0.00
4	E	129	127	0.00
5	T₁	435	427	0.00
5	T₁	435	427	0.00
5	T₁	435	427	0.00
6	T₂	2323	2281	9.04
6	T₂	2323	2281	9.04
6	T₂	2323	2281	9.04
7	T₂	1066	1047	21.78
7	T₂	1066	1047	21.78
7	T₂	1066	1047	21.78
8	T₂	588	578	0.44
8	T₂	588	578	0.44
8	T₂	588	578	0.44
9	T₂	166	163	7.81
9	T₂	166	163	7.81
9	T₂	166	163	7.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.847	0.847	0.847
C3	-0.847	-0.847	0.847
C4	-0.847	0.847	-0.847
C5	0.847	-0.847	-0.847
N6	1.522	1.522	1.522
N7	-1.522	-1.522	1.522
N8	-1.522	1.522	-1.522
N9	1.522	-1.522	-1.522

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4678	1.4678	1.4678	1.4678	2.6355	2.6355	2.6355	2.6355
C2	1.4678		2.3968	2.3968	2.3968	1.1677	3.4174	3.4174	3.4174
C3	1.4678	2.3968		2.3968	2.3968	3.4174	1.1677	3.4174	3.4174
C4	1.4678	2.3968	2.3968		2.3968	3.4174	3.4174	1.1677	3.4174
C5	1.4678	2.3968	2.3968	2.3968		3.4174	3.4174	3.4174	1.1677
N6	2.6355	1.1677	3.4174	3.4174	3.4174		4.3037	4.3037	4.3037
N7	2.6355	3.4174	1.1677	3.4174	3.4174	4.3037		4.3037	4.3037
N8	2.6355	3.4174	3.4174	1.1677	3.4174	4.3037	4.3037		4.3037
N9	2.6355	3.4174	3.4174	3.4174	1.1677	4.3037	4.3037	4.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	N7	180.000
C1	C4	N8	180.000	C1	C5	N9	180.000
C2	C1	C3	109.471	C2	C1	C4	109.471
C2	C1	C5	109.471	C3	C1	C4	109.471
C3	C1	C5	109.471	C4	C1	C5	109.471

All results from a given calculation for C(CN)₄ (tetracyanomethane)

using model chemistry: LSDA/3-21G*

States and conformations

	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
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Number	Element	Mulliken
1	C	-0.613
2	C	0.508
3	C	0.508
4	C	0.508
5	C	0.508
6	N	-0.355
7	N	-0.355
8	N	-0.355
9	N	-0.355

<r²>	281.048
(<r²>)^1/2	16.764

All results from a given calculation for C(CN)4 (tetracyanomethane)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C(CN)₄ (tetracyanomethane)