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	hartrees
Energy at 0K	-407.087619
Energy at 298.15K	-407.086112
HF Energy	-407.087619
Nuclear repulsion energy	323.535031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2328	2302	0.00
2	A₁	591	584	0.00
3	E	540	534	0.00
3	E	540	534	0.00
4	E	103	102	0.00
4	E	103	102	0.00
5	T₁	325	321	0.00
5	T₁	325	321	0.00
5	T₁	325	321	0.00
6	T₂	2324	2297	9.06
6	T₂	2324	2297	9.06
6	T₂	2324	2297	9.06
7	T₂	1073	1061	21.46
7	T₂	1073	1061	21.46
7	T₂	1073	1061	21.46
8	T₂	529	523	0.00
8	T₂	529	523	0.00
8	T₂	529	523	0.00
9	T₂	136	135	12.24
9	T₂	136	135	12.24
9	T₂	136	135	12.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.850	0.850	0.850
C3	-0.850	-0.850	0.850
C4	-0.850	0.850	-0.850
C5	0.850	-0.850	-0.850
N6	1.522	1.522	1.522
N7	-1.522	-1.522	1.522
N8	-1.522	1.522	-1.522
N9	1.522	-1.522	-1.522

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4720	1.4720	1.4720	1.4720	2.6359	2.6359	2.6359	2.6359
C2	1.4720		2.4038	2.4038	2.4038	1.1639	3.4208	3.4208	3.4208
C3	1.4720	2.4038		2.4038	2.4038	3.4208	1.1639	3.4208	3.4208
C4	1.4720	2.4038	2.4038		2.4038	3.4208	3.4208	1.1639	3.4208
C5	1.4720	2.4038	2.4038	2.4038		3.4208	3.4208	3.4208	1.1639
N6	2.6359	1.1639	3.4208	3.4208	3.4208		4.3045	4.3045	4.3045
N7	2.6359	3.4208	1.1639	3.4208	3.4208	4.3045		4.3045	4.3045
N8	2.6359	3.4208	3.4208	1.1639	3.4208	4.3045	4.3045		4.3045
N9	2.6359	3.4208	3.4208	3.4208	1.1639	4.3045	4.3045	4.3045

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: LSDA/aug-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	1.429
2	C	-0.292
3	C	-0.292
4	C	-0.292
5	C	-0.292
6	N	-0.065
7	N	-0.065
8	N	-0.065
9	N	-0.065

<r²>	282.270
(<r²>)^1/2	16.801

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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