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	hartrees
Energy at 0K	-409.267148
Energy at 298.15K	-409.265681
HF Energy	-409.267148
Nuclear repulsion energy	322.591321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2301	2265	0.00
2	A₁	570	562	0.00
3	E	551	543	0.00
3	E	551	543	0.00
4	E	107	105	0.00
4	E	107	105	0.00
5	T₁	327	322	0.00
5	T₁	327	322	0.00
5	T₁	327	322	0.00
6	T₂	2290	2255	10.15
6	T₂	2290	2255	10.15
6	T₂	2290	2255	10.15
7	T₂	1025	1009	29.69
7	T₂	1025	1009	29.69
7	T₂	1025	1009	29.69
8	T₂	539	531	0.02
8	T₂	539	531	0.02
8	T₂	539	531	0.02
9	T₂	140	138	12.23
9	T₂	140	138	12.23
9	T₂	140	138	12.23

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	1.526	1.526	1.526
N7	-1.526	-1.526	1.526
N8	-1.526	1.526	-1.526
N9	1.526	-1.526	-1.526

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4856	1.4856	1.4856	1.4856	2.6423	2.6423	2.6423	2.6423
C2	1.4856		2.4260	2.4260	2.4260	1.1567	3.4360	3.4360	3.4360
C3	1.4856	2.4260		2.4260	2.4260	3.4360	1.1567	3.4360	3.4360
C4	1.4856	2.4260	2.4260		2.4260	3.4360	3.4360	1.1567	3.4360
C5	1.4856	2.4260	2.4260	2.4260		3.4360	3.4360	3.4360	1.1567
N6	2.6423	1.1567	3.4360	3.4360	3.4360		4.3149	4.3149	4.3149
N7	2.6423	3.4360	1.1567	3.4360	3.4360	4.3149		4.3149	4.3149
N8	2.6423	3.4360	3.4360	1.1567	3.4360	4.3149	4.3149		4.3149
N9	2.6423	3.4360	3.4360	3.4360	1.1567	4.3149	4.3149	4.3149

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: B97D3/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	0.351
2	C	0.467
3	C	0.467
4	C	0.467
5	C	0.467
6	N	-0.555
7	N	-0.555
8	N	-0.555
9	N	-0.555

<r²>	284.049
(<r²>)^1/2	16.854

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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