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	hartrees
Energy at 0K	-409.246953
Energy at 298.15K	-409.245646
HF Energy	-409.246953
Nuclear repulsion energy	323.610637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2426	2303	0.00
2	A₁	593	563	0.00
3	E	572	543	0.00
3	E	572	543	0.00
4	E	110	105	0.00
4	E	110	105	0.00
5	T₁	350	332	0.00
5	T₁	350	332	0.00
5	T₁	350	332	0.00
6	T₂	2420	2298	6.09
6	T₂	2420	2298	6.09
6	T₂	2420	2298	6.09
7	T₂	1099	1043	34.30
7	T₂	1099	1043	34.30
7	T₂	1099	1043	34.30
8	T₂	556	527	0.04
8	T₂	556	527	0.04
8	T₂	556	527	0.04
9	T₂	145	138	12.54
9	T₂	145	138	12.54
9	T₂	145	138	12.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.854	0.854	0.854
C3	-0.854	-0.854	0.854
C4	-0.854	0.854	-0.854
C5	0.854	-0.854	-0.854
N6	1.521	1.521	1.521
N7	-1.521	-1.521	1.521
N8	-1.521	1.521	-1.521
N9	1.521	-1.521	-1.521

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4794	1.4794	1.4794	1.4794	2.6342	2.6342	2.6342	2.6342
C2	1.4794		2.4159	2.4159	2.4159	1.1548	3.4243	3.4243	3.4243
C3	1.4794	2.4159		2.4159	2.4159	3.4243	1.1548	3.4243	3.4243
C4	1.4794	2.4159	2.4159		2.4159	3.4243	3.4243	1.1548	3.4243
C5	1.4794	2.4159	2.4159	2.4159		3.4243	3.4243	3.4243	1.1548
N6	2.6342	1.1548	3.4243	3.4243	3.4243		4.3016	4.3016	4.3016
N7	2.6342	3.4243	1.1548	3.4243	3.4243	4.3016		4.3016	4.3016
N8	2.6342	3.4243	3.4243	1.1548	3.4243	4.3016	4.3016		4.3016
N9	2.6342	3.4243	3.4243	3.4243	1.1548	4.3016	4.3016	4.3016

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: B1B95/6-31G*

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	-0.211
2	C	0.431
3	C	0.431
4	C	0.431
5	C	0.431
6	N	-0.378
7	N	-0.378
8	N	-0.378
9	N	-0.378

<r²>	281.658
(<r²>)^1/2	16.783

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

using model chemistry: B1B95/6-31G*

States and conformations

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