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	hartrees
Energy at 0K	-67.554849
Energy at 298.15K	-67.553517
HF Energy	-67.554849
Nuclear repulsion energy	148.883453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2282	2210	0.00
2	A₁	565	547	0.00
3	E	556	539	0.00
3	E	556	539	0.00
4	E	113	110	0.00
4	E	113	110	0.00
5	T₁	351	340	0.00
5	T₁	351	340	0.00
5	T₁	351	340	0.00
6	T₂	2277	2205	8.55
6	T₂	2277	2205	8.55
6	T₂	2277	2205	8.55
7	T₂	1059	1025	55.90
7	T₂	1059	1025	55.90
7	T₂	1059	1025	55.90
8	T₂	546	528	0.70
8	T₂	546	528	0.70
8	T₂	546	528	0.70
9	T₂	149	145	9.68
9	T₂	149	145	9.68
9	T₂	149	145	9.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.870	0.870	0.870
C3	-0.870	-0.870	0.870
C4	-0.870	0.870	-0.870
C5	0.870	-0.870	-0.870
N6	1.555	1.555	1.555
N7	-1.555	-1.555	1.555
N8	-1.555	1.555	-1.555
N9	1.555	-1.555	-1.555

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.5068	1.5068	1.5068	1.5068	2.6933	2.6933	2.6933	2.6933
C2	1.5068		2.4605	2.4605	2.4605	1.1866	3.4971	3.4971	3.4971
C3	1.5068	2.4605		2.4605	2.4605	3.4971	1.1866	3.4971	3.4971
C4	1.5068	2.4605	2.4605		2.4605	3.4971	3.4971	1.1866	3.4971
C5	1.5068	2.4605	2.4605	2.4605		3.4971	3.4971	3.4971	1.1866
N6	2.6933	1.1866	3.4971	3.4971	3.4971		4.3982	4.3982	4.3982
N7	2.6933	3.4971	1.1866	3.4971	3.4971	4.3982		4.3982	4.3982
N8	2.6933	3.4971	3.4971	1.1866	3.4971	4.3982	4.3982		4.3982
N9	2.6933	3.4971	3.4971	3.4971	1.1866	4.3982	4.3982	4.3982

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: B3LYP/CEP-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	0.586
2	C	-0.633
3	C	-0.633
4	C	-0.633
5	C	-0.633
6	N	0.486
7	N	0.486
8	N	0.486
9	N	0.486

<r²>	217.903
(<r²>)^1/2	14.762

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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