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	hartrees
Energy at 0K	-409.010442
Energy at 298.15K	-409.009251
HF Energy	-409.010442
Nuclear repulsion energy	324.513979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2414	2314	0.00
2	A₁	595	571	0.00
3	E	585	561	0.00
3	E	585	561	0.00
4	E	114	109	0.00
4	E	114	109	0.00
5	T₁	356	341	0.00
5	T₁	356	341	0.00
5	T₁	356	341	0.00
6	T₂	2407	2307	6.76
6	T₂	2407	2307	6.76
6	T₂	2407	2307	6.76
7	T₂	1098	1052	33.76
7	T₂	1098	1052	33.76
7	T₂	1098	1052	33.76
8	T₂	563	540	0.04
8	T₂	563	540	0.04
8	T₂	563	540	0.04
9	T₂	149	143	12.61
9	T₂	149	143	12.61
9	T₂	149	143	12.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.853	0.853	0.853
C3	-0.853	-0.853	0.853
C4	-0.853	0.853	-0.853
C5	0.853	-0.853	-0.853
N6	1.516	1.516	1.516
N7	-1.516	-1.516	1.516
N8	-1.516	1.516	-1.516
N9	1.516	-1.516	-1.516

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4773	1.4773	1.4773	1.4773	2.6266	2.6266	2.6266	2.6266
C2	1.4773		2.4125	2.4125	2.4125	1.1492	3.4159	3.4159	3.4159
C3	1.4773	2.4125		2.4125	2.4125	3.4159	1.1492	3.4159	3.4159
C4	1.4773	2.4125	2.4125		2.4125	3.4159	3.4159	1.1492	3.4159
C5	1.4773	2.4125	2.4125	2.4125		3.4159	3.4159	3.4159	1.1492
N6	2.6266	1.1492	3.4159	3.4159	3.4159		4.2892	4.2892	4.2892
N7	2.6266	3.4159	1.1492	3.4159	3.4159	4.2892		4.2892	4.2892
N8	2.6266	3.4159	3.4159	1.1492	3.4159	4.2892	4.2892		4.2892
N9	2.6266	3.4159	3.4159	3.4159	1.1492	4.2892	4.2892	4.2892

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/6-311G*

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	-0.328
2	C	0.275
3	C	0.275
4	C	0.275
5	C	0.275
6	N	-0.193
7	N	-0.193
8	N	-0.193
9	N	-0.193

<r²>	280.903
(<r²>)^1/2	16.760

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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