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	hartrees
Energy at 0K	-409.402906
Energy at 298.15K	-409.401891
HF Energy	-409.402906
Nuclear repulsion energy	324.925471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2458	2349	0.00
2	A₁	594	568	0.00
3	E	593	567	0.00
3	E	593	567	0.00
4	E	123	117	0.00
4	E	123	117	0.00
5	T₁	365	348	0.00
5	T₁	365	348	0.00
5	T₁	365	348	0.00
6	T₂	2450	2342	5.55
6	T₂	2450	2342	5.55
6	T₂	2450	2342	5.55
7	T₂	1102	1053	29.94
7	T₂	1102	1053	29.94
7	T₂	1102	1053	29.94
8	T₂	571	546	0.67
8	T₂	571	546	0.67
8	T₂	571	546	0.67
9	T₂	162	154	14.56
9	T₂	162	154	14.56
9	T₂	162	154	14.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.855	0.855	0.855
C3	-0.855	-0.855	0.855
C4	-0.855	0.855	-0.855
C5	0.855	-0.855	-0.855
N6	1.514	1.514	1.514
N7	-1.514	-1.514	1.514
N8	-1.514	1.514	-1.514
N9	1.514	-1.514	-1.514

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4801	1.4801	1.4801	1.4801	2.6227	2.6227	2.6227	2.6227
C2	1.4801		2.4170	2.4170	2.4170	1.1426	3.4142	3.4142	3.4142
C3	1.4801	2.4170		2.4170	2.4170	3.4142	1.1426	3.4142	3.4142
C4	1.4801	2.4170	2.4170		2.4170	3.4142	3.4142	1.1426	3.4142
C5	1.4801	2.4170	2.4170	2.4170		3.4142	3.4142	3.4142	1.1426
N6	2.6227	1.1426	3.4142	3.4142	3.4142		4.2828	4.2828	4.2828
N7	2.6227	3.4142	1.1426	3.4142	3.4142	4.2828		4.2828	4.2828
N8	2.6227	3.4142	3.4142	1.1426	3.4142	4.2828	4.2828		4.2828
N9	2.6227	3.4142	3.4142	3.4142	1.1426	4.2828	4.2828	4.2828

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: M06-2X/aug-cc-pVTZ

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	0.110
2	C	0.586
3	C	0.586
4	C	0.586
5	C	0.586
6	N	-0.613
7	N	-0.613
8	N	-0.613
9	N	-0.613

<r²>	280.924
(<r²>)^1/2	16.761

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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