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	hartrees
Energy at 0K	-409.539770
Energy at 298.15K	-409.538524
HF Energy	-409.539770
Nuclear repulsion energy	324.058325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2383	2306	0.00
2	A₁	583	564	0.00
3	E	573	554	0.00
3	E	573	554	0.00
4	E	113	110	0.00
4	E	113	110	0.00
5	T₁	344	333	0.00
5	T₁	344	333	0.00
5	T₁	344	333	0.00
6	T₂	2373	2296	7.40
6	T₂	2373	2296	7.40
6	T₂	2373	2296	7.40
7	T₂	1064	1029	33.83
7	T₂	1064	1029	33.83
7	T₂	1064	1029	33.83
8	T₂	557	539	0.39
8	T₂	557	539	0.39
8	T₂	557	539	0.39
9	T₂	149	145	14.08
9	T₂	149	145	14.08
9	T₂	149	145	14.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.856	0.856	0.856
C3	-0.856	-0.856	0.856
C4	-0.856	0.856	-0.856
C5	0.856	-0.856	-0.856
N6	1.518	1.518	1.518
N7	-1.518	-1.518	1.518
N8	-1.518	1.518	-1.518
N9	1.518	-1.518	-1.518

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4829	1.4829	1.4829	1.4829	2.6298	2.6298	2.6298	2.6298
C2	1.4829		2.4216	2.4216	2.4216	1.1469	3.4227	3.4227	3.4227
C3	1.4829	2.4216		2.4216	2.4216	3.4227	1.1469	3.4227	3.4227
C4	1.4829	2.4216	2.4216		2.4216	3.4227	3.4227	1.1469	3.4227
C5	1.4829	2.4216	2.4216	2.4216		3.4227	3.4227	3.4227	1.1469
N6	2.6298	1.1469	3.4227	3.4227	3.4227		4.2945	4.2945	4.2945
N7	2.6298	3.4227	1.1469	3.4227	3.4227	4.2945		4.2945	4.2945
N8	2.6298	3.4227	3.4227	1.1469	3.4227	4.2945	4.2945		4.2945
N9	2.6298	3.4227	3.4227	3.4227	1.1469	4.2945	4.2945	4.2945

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: B3LYPultrafine/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	0.462
2	C	0.401
3	C	0.401
4	C	0.401
5	C	0.401
6	N	-0.516
7	N	-0.516
8	N	-0.516
9	N	-0.516

<r²>	282.356
(<r²>)^1/2	16.803

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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