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	hartrees
Energy at 0K	-409.505124
Energy at 298.15K	-409.503804
HF Energy	-409.505124
Nuclear repulsion energy	323.000614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2355	2268	0.00
2	A₁	581	560	0.00
3	E	570	549	0.00
3	E	570	549	0.00
4	E	111	107	0.00
4	E	111	107	0.00
5	T₁	346	334	0.00
5	T₁	346	334	0.00
5	T₁	346	334	0.00
6	T₂	2347	2260	8.43
6	T₂	2347	2260	8.43
6	T₂	2347	2260	8.43
7	T₂	1057	1018	36.93
7	T₂	1057	1018	36.93
7	T₂	1057	1018	36.93
8	T₂	551	531	0.01
8	T₂	551	531	0.01
8	T₂	551	531	0.01
9	T₂	146	140	11.81
9	T₂	146	140	11.81
9	T₂	146	140	11.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.857	0.857	0.857
C3	-0.857	-0.857	0.857
C4	-0.857	0.857	-0.857
C5	0.857	-0.857	-0.857
N6	1.524	1.524	1.524
N7	-1.524	-1.524	1.524
N8	-1.524	1.524	-1.524
N9	1.524	-1.524	-1.524

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4840	1.4840	1.4840	1.4840	2.6389	2.6389	2.6389	2.6389
C2	1.4840		2.4233	2.4233	2.4233	1.1550	3.4317	3.4317	3.4317
C3	1.4840	2.4233		2.4233	2.4233	3.4317	1.1550	3.4317	3.4317
C4	1.4840	2.4233	2.4233		2.4233	3.4317	3.4317	1.1550	3.4317
C5	1.4840	2.4233	2.4233	2.4233		3.4317	3.4317	3.4317	1.1550
N6	2.6389	1.1550	3.4317	3.4317	3.4317		4.3093	4.3093	4.3093
N7	2.6389	3.4317	1.1550	3.4317	3.4317	4.3093		4.3093	4.3093
N8	2.6389	3.4317	3.4317	1.1550	3.4317	4.3093	4.3093		4.3093
N9	2.6389	3.4317	3.4317	3.4317	1.1550	4.3093	4.3093	4.3093

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: TPSSh/6-311G*

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	-0.255
2	C	0.283
3	C	0.283
4	C	0.283
5	C	0.283
6	N	-0.219
7	N	-0.219
8	N	-0.219
9	N	-0.219

<r²>	283.152
(<r²>)^1/2	16.827

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

using model chemistry: TPSSh/6-311G*

States and conformations

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