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	hartrees
Energy at 0K	-409.051859
Energy at 298.15K	-409.050453
HF Energy	-408.612036
Nuclear repulsion energy	321.357202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2299	2189	0.00
2	A₁	584	556	0.00
3	E	558	532	0.00
3	E	558	532	0.00
4	E	109	104	0.00
4	E	109	104	0.00
5	T₁	329	313	0.00
5	T₁	329	313	0.00
5	T₁	329	313	0.00
6	T₂	2294	2185	14.86
6	T₂	2294	2185	14.86
6	T₂	2294	2185	14.86
7	T₂	1079	1027	39.51
7	T₂	1079	1027	39.51
7	T₂	1079	1027	39.51
8	T₂	547	521	0.03
8	T₂	547	521	0.03
8	T₂	547	521	0.03
9	T₂	144	137	12.70
9	T₂	144	137	12.70
9	T₂	144	137	12.70

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	1.532	1.532	1.532
N7	-1.532	-1.532	1.532
N8	-1.532	1.532	-1.532
N9	1.532	-1.532	-1.532

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4859	1.4859	1.4859	1.4859	2.6532	2.6532	2.6532	2.6532
C2	1.4859		2.4264	2.4264	2.4264	1.1673	3.4461	3.4461	3.4461
C3	1.4859	2.4264		2.4264	2.4264	3.4461	1.1673	3.4461	3.4461
C4	1.4859	2.4264	2.4264		2.4264	3.4461	3.4461	1.1673	3.4461
C5	1.4859	2.4264	2.4264	2.4264		3.4461	3.4461	3.4461	1.1673
N6	2.6532	1.1673	3.4461	3.4461	3.4461		4.3327	4.3327	4.3327
N7	2.6532	3.4461	1.1673	3.4461	3.4461	4.3327		4.3327	4.3327
N8	2.6532	3.4461	3.4461	1.1673	3.4461	4.3327	4.3327		4.3327
N9	2.6532	3.4461	3.4461	3.4461	1.1673	4.3327	4.3327	4.3327

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/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	0.488
2	C	0.187
3	C	0.187
4	C	0.187
5	C	0.187
6	N	-0.309
7	N	-0.309
8	N	-0.309
9	N	-0.309

<r²>	286.331
(<r²>)^1/2	16.921

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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