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	hartrees
Energy at 0K	-409.076715
Energy at 298.15K	-409.075266
HF Energy	-409.076715
Nuclear repulsion energy	322.040817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2290	2262	0.00
2	A₁	572	565	0.00
3	E	550	543	0.00
3	E	550	543	0.00
4	E	108	106	0.00
4	E	108	106	0.00
5	T₁	335	331	0.00
5	T₁	335	331	0.00
5	T₁	335	331	0.00
6	T₂	2281	2253	10.25
6	T₂	2281	2253	10.25
6	T₂	2281	2253	10.25
7	T₂	1030	1017	26.81
7	T₂	1030	1017	26.81
7	T₂	1030	1017	26.81
8	T₂	537	531	0.00
8	T₂	537	531	0.00
8	T₂	537	531	0.00
9	T₂	142	140	11.56
9	T₂	142	140	11.56
9	T₂	142	140	11.56

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	1.525	1.525	1.525
N7	-1.525	-1.525	1.525
N8	-1.525	1.525	-1.525
N9	1.525	-1.525	-1.525

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4856	1.4856	1.4856	1.4856	2.6422	2.6422	2.6422	2.6422
C2	1.4856		2.4259	2.4259	2.4259	1.1566	3.4358	3.4358	3.4358
C3	1.4856	2.4259		2.4259	2.4259	3.4358	1.1566	3.4358	3.4358
C4	1.4856	2.4259	2.4259		2.4259	3.4358	3.4358	1.1566	3.4358
C5	1.4856	2.4259	2.4259	2.4259		3.4358	3.4358	3.4358	1.1566
N6	2.6422	1.1566	3.4358	3.4358	3.4358		4.3146	4.3146	4.3146
N7	2.6422	3.4358	1.1566	3.4358	3.4358	4.3146		4.3146	4.3146
N8	2.6422	3.4358	3.4358	1.1566	3.4358	4.3146	4.3146		4.3146
N9	2.6422	3.4358	3.4358	3.4358	1.1566	4.3146	4.3146	4.3146

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/Def2TZVPP

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	0.779
2	C	-0.322
3	C	-0.322
4	C	-0.322
5	C	-0.322
6	N	0.127
7	N	0.127
8	N	0.127
9	N	0.127

<r²>	284.776
(<r²>)^1/2	16.875

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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