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	hartrees
Energy at 0K	-408.927507
Energy at 298.15K	-408.926217
HF Energy	-408.927507
Nuclear repulsion energy	323.081858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2416	2308	0.00
2	A₁	592	566	0.00
3	E	572	547	0.00
3	E	572	547	0.00
4	E	111	106	0.00
4	E	111	106	0.00
5	T₁	345	330	0.00
5	T₁	345	330	0.00
5	T₁	345	330	0.00
6	T₂	2409	2302	6.62
6	T₂	2409	2302	6.62
6	T₂	2409	2302	6.62
7	T₂	1096	1047	37.69
7	T₂	1096	1047	37.69
7	T₂	1096	1047	37.69
8	T₂	555	530	0.00
8	T₂	555	530	0.00
8	T₂	555	530	0.00
9	T₂	146	139	12.63
9	T₂	146	139	12.63
9	T₂	146	139	12.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.856	0.856	0.856
C3	-0.856	-0.856	0.856
C4	-0.856	0.856	-0.856
C5	0.856	-0.856	-0.856
N6	1.523	1.523	1.523
N7	-1.523	-1.523	1.523
N8	-1.523	1.523	-1.523
N9	1.523	-1.523	-1.523

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4820	1.4820	1.4820	1.4820	2.6385	2.6385	2.6385	2.6385
C2	1.4820		2.4200	2.4200	2.4200	1.1565	3.4300	3.4300	3.4300
C3	1.4820	2.4200		2.4200	2.4200	3.4300	1.1565	3.4300	3.4300
C4	1.4820	2.4200	2.4200		2.4200	3.4300	3.4300	1.1565	3.4300
C5	1.4820	2.4200	2.4200	2.4200		3.4300	3.4300	3.4300	1.1565
N6	2.6385	1.1565	3.4300	3.4300	3.4300		4.3086	4.3086	4.3086
N7	2.6385	3.4300	1.1565	3.4300	3.4300	4.3086		4.3086	4.3086
N8	2.6385	3.4300	3.4300	1.1565	3.4300	4.3086	4.3086		4.3086
N9	2.6385	3.4300	3.4300	3.4300	1.1565	4.3086	4.3086	4.3086

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: PBE1PBE/6-31+G**

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	0.580
2	C	0.177
3	C	0.177
4	C	0.177
5	C	0.177
6	N	-0.322
7	N	-0.322
8	N	-0.322
9	N	-0.322

<r²>	283.414
(<r²>)^1/2	16.835

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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