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	hartrees
Energy at 0K	-409.067193
Energy at 298.15K	-409.065714
HF Energy	-409.067193
Nuclear repulsion energy	322.126487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2288	2273	0.00
2	A₁	571	567	0.00
3	E	545	542	0.00
3	E	545	542	0.00
4	E	106	106	0.00
4	E	106	106	0.00
5	T₁	329	327	0.00
5	T₁	329	327	0.00
5	T₁	329	327	0.00
6	T₂	2279	2264	9.93
6	T₂	2279	2264	9.93
6	T₂	2279	2264	9.93
7	T₂	1025	1019	26.15
7	T₂	1025	1019	26.15
7	T₂	1025	1019	26.15
8	T₂	534	530	0.00
8	T₂	534	530	0.00
8	T₂	534	530	0.00
9	T₂	140	139	11.81
9	T₂	140	139	11.81
9	T₂	140	139	11.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.858	0.858	0.858
C3	-0.858	-0.858	0.858
C4	-0.858	0.858	-0.858
C5	0.858	-0.858	-0.858
N6	1.528	1.528	1.528
N7	-1.528	-1.528	1.528
N8	-1.528	1.528	-1.528
N9	1.528	-1.528	-1.528

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4858	1.4858	1.4858	1.4858	2.6464	2.6464	2.6464	2.6464
C2	1.4858		2.4263	2.4263	2.4263	1.1606	3.4398	3.4398	3.4398
C3	1.4858	2.4263		2.4263	2.4263	3.4398	1.1606	3.4398	3.4398
C4	1.4858	2.4263	2.4263		2.4263	3.4398	3.4398	1.1606	3.4398
C5	1.4858	2.4263	2.4263	2.4263		3.4398	3.4398	3.4398	1.1606
N6	2.6464	1.1606	3.4398	3.4398	3.4398		4.3215	4.3215	4.3215
N7	2.6464	3.4398	1.1606	3.4398	3.4398	4.3215		4.3215	4.3215
N8	2.6464	3.4398	3.4398	1.1606	3.4398	4.3215	4.3215		4.3215
N9	2.6464	3.4398	3.4398	3.4398	1.1606	4.3215	4.3215	4.3215

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: PBEPBE/aug-cc-pVTZ

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	0.427
2	C	0.373
3	C	0.373
4	C	0.373
5	C	0.373
6	N	-0.480
7	N	-0.480
8	N	-0.480
9	N	-0.480

<r²>	284.757
(<r²>)^1/2	16.875

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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