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	hartrees
Energy at 0K	-409.064043
Energy at 298.15K	-409.062736
HF Energy	-408.633674
Nuclear repulsion energy	320.956597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2294	2197	0.00
2	A₁	588	563	0.00
3	E	566	542	0.00
3	E	566	542	0.00
4	E	112	107	0.00
4	E	112	107	0.00
5	T₁	339	325	0.00
5	T₁	339	325	0.00
5	T₁	339	325	0.00
6	T₂	2291	2194	14.67
6	T₂	2291	2194	14.67
6	T₂	2291	2194	14.67
7	T₂	1083	1037	35.05
7	T₂	1083	1037	35.05
7	T₂	1083	1037	35.05
8	T₂	552	529	0.04
8	T₂	552	529	0.04
8	T₂	552	529	0.04
9	T₂	146	140	11.06
9	T₂	146	140	11.06
9	T₂	146	140	11.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.859	0.859	0.859
C3	-0.859	-0.859	0.859
C4	-0.859	0.859	-0.859
C5	0.859	-0.859	-0.859
N6	1.534	1.534	1.534
N7	-1.534	-1.534	1.534
N8	-1.534	1.534	-1.534
N9	1.534	-1.534	-1.534

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4877	1.4877	1.4877	1.4877	2.6565	2.6565	2.6565	2.6565
C2	1.4877		2.4293	2.4293	2.4293	1.1689	3.4504	3.4504	3.4504
C3	1.4877	2.4293		2.4293	2.4293	3.4504	1.1689	3.4504	3.4504
C4	1.4877	2.4293	2.4293		2.4293	3.4504	3.4504	1.1689	3.4504
C5	1.4877	2.4293	2.4293	2.4293		3.4504	3.4504	3.4504	1.1689
N6	2.6565	1.1689	3.4504	3.4504	3.4504		4.3381	4.3381	4.3381
N7	2.6565	3.4504	1.1689	3.4504	3.4504	4.3381		4.3381	4.3381
N8	2.6565	3.4504	3.4504	1.1689	3.4504	4.3381	4.3381		4.3381
N9	2.6565	3.4504	3.4504	3.4504	1.1689	4.3381	4.3381	4.3381

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: B2PLYP/cc-pVDZ

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	-0.253
2	C	0.093
3	C	0.093
4	C	0.093
5	C	0.093
6	N	-0.030
7	N	-0.030
8	N	-0.030
9	N	-0.030

<r²>	285.924
(<r²>)^1/2	16.909

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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