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	hartrees
Energy at 0K	-408.926906
Energy at 298.15K	-408.925365
HF Energy	-408.926906
Nuclear repulsion energy	320.307584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2298	2260	0.00
2	A₁	570	561	0.00
3	E	543	534	0.00
3	E	543	534	0.00
4	E	106	104	0.00
4	E	106	104	0.00
5	T₁	332	327	0.00
5	T₁	332	327	0.00
5	T₁	332	327	0.00
6	T₂	2290	2252	9.03
6	T₂	2290	2252	9.03
6	T₂	2290	2252	9.03
7	T₂	1033	1016	29.08
7	T₂	1033	1016	29.08
7	T₂	1033	1016	29.08
8	T₂	531	522	0.07
8	T₂	531	522	0.07
8	T₂	531	522	0.07
9	T₂	140	138	10.44
9	T₂	140	138	10.44
9	T₂	140	138	10.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.860	0.860	0.860
C3	-0.860	-0.860	0.860
C4	-0.860	0.860	-0.860
C5	0.860	-0.860	-0.860
N6	1.537	1.537	1.537
N7	-1.537	-1.537	1.537
N8	-1.537	1.537	-1.537
N9	1.537	-1.537	-1.537

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4904	1.4904	1.4904	1.4904	2.6620	2.6620	2.6620	2.6620
C2	1.4904		2.4338	2.4338	2.4338	1.1715	3.4572	3.4572	3.4572
C3	1.4904	2.4338		2.4338	2.4338	3.4572	1.1715	3.4572	3.4572
C4	1.4904	2.4338	2.4338		2.4338	3.4572	3.4572	1.1715	3.4572
C5	1.4904	2.4338	2.4338	2.4338		3.4572	3.4572	3.4572	1.1715
N6	2.6620	1.1715	3.4572	3.4572	3.4572		4.3470	4.3470	4.3470
N7	2.6620	3.4572	1.1715	3.4572	3.4572	4.3470		4.3470	4.3470
N8	2.6620	3.4572	3.4572	1.1715	3.4572	4.3470	4.3470		4.3470
N9	2.6620	3.4572	3.4572	3.4572	1.1715	4.3470	4.3470	4.3470

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: PBEPBEultrafine/6-31G*

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	-0.244
2	C	0.447
3	C	0.447
4	C	0.447
5	C	0.447
6	N	-0.386
7	N	-0.386
8	N	-0.386
9	N	-0.386

<r²>	286.456
(<r²>)^1/2	16.925

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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