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	hartrees
Energy at 0K	-406.667213
Energy at 298.15K	-406.666665
HF Energy	-406.667213
Nuclear repulsion energy	323.485771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2398	2303	0.00
2	A₁	603	579	0.00
3	E	661	635	0.00
3	E	661	635	0.00
4	E	136	130	0.00
4	E	136	130	0.00
5	T₁	451	433	0.00
5	T₁	451	433	0.00
5	T₁	451	433	0.00
6	T₂	2390	2295	7.81
6	T₂	2390	2295	7.81
6	T₂	2390	2295	7.81
7	T₂	1092	1049	34.27
7	T₂	1092	1049	34.27
7	T₂	1092	1049	34.27
8	T₂	606	582	0.17
8	T₂	606	582	0.17
8	T₂	606	582	0.17
9	T₂	175	168	9.05
9	T₂	175	168	9.05
9	T₂	175	168	9.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.851	0.851	0.851
C3	-0.851	-0.851	0.851
C4	-0.851	0.851	-0.851
C5	0.851	-0.851	-0.851
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		1.4746	1.4746	1.4746	1.4746	2.6360	2.6360	2.6360	2.6360
C2	1.4746		2.4079	2.4079	2.4079	1.1614	3.4226	3.4226	3.4226
C3	1.4746	2.4079		2.4079	2.4079	3.4226	1.1614	3.4226	3.4226
C4	1.4746	2.4079	2.4079		2.4079	3.4226	3.4226	1.1614	3.4226
C5	1.4746	2.4079	2.4079	2.4079		3.4226	3.4226	3.4226	1.1614
N6	2.6360	1.1614	3.4226	3.4226	3.4226		4.3045	4.3045	4.3045
N7	2.6360	3.4226	1.1614	3.4226	3.4226	4.3045		4.3045	4.3045
N8	2.6360	3.4226	3.4226	1.1614	3.4226	4.3045	4.3045		4.3045
N9	2.6360	3.4226	3.4226	3.4226	1.1614	4.3045	4.3045	4.3045

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: PBE1PBE/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	-0.606
2	C	0.557
3	C	0.557
4	C	0.557
5	C	0.557
6	N	-0.405
7	N	-0.405
8	N	-0.405
9	N	-0.405

<r²>	282.072
(<r²>)^1/2	16.795

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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