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	hartrees
Energy at 0K	-409.214003
Energy at 298.15K	-409.212694
HF Energy	-409.214003
Nuclear repulsion energy	322.646813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2399	2299	0.00
2	A₁	587	563	0.00
3	E	568	545	0.00
3	E	568	545	0.00
4	E	111	106	0.00
4	E	111	106	0.00
5	T₁	347	333	0.00
5	T₁	347	333	0.00
5	T₁	347	333	0.00
6	T₂	2392	2292	6.86
6	T₂	2392	2292	6.86
6	T₂	2392	2292	6.86
7	T₂	1083	1038	35.06
7	T₂	1083	1038	35.06
7	T₂	1083	1038	35.06
8	T₂	553	530	0.03
8	T₂	553	530	0.03
8	T₂	553	530	0.03
9	T₂	146	140	12.35
9	T₂	146	140	12.35
9	T₂	146	140	12.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.857	0.857	0.857
C3	-0.857	-0.857	0.857
C4	-0.857	0.857	-0.857
C5	0.857	-0.857	-0.857
N6	1.525	1.525	1.525
N7	-1.525	-1.525	1.525
N8	-1.525	1.525	-1.525
N9	1.525	-1.525	-1.525

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4837	1.4837	1.4837	1.4837	2.6421	2.6421	2.6421	2.6421
C2	1.4837		2.4229	2.4229	2.4229	1.1583	3.4345	3.4345	3.4345
C3	1.4837	2.4229		2.4229	2.4229	3.4345	1.1583	3.4345	3.4345
C4	1.4837	2.4229	2.4229		2.4229	3.4345	3.4345	1.1583	3.4345
C5	1.4837	2.4229	2.4229	2.4229		3.4345	3.4345	3.4345	1.1583
N6	2.6421	1.1583	3.4345	3.4345	3.4345		4.3145	4.3145	4.3145
N7	2.6421	3.4345	1.1583	3.4345	3.4345	4.3145		4.3145	4.3145
N8	2.6421	3.4345	3.4345	1.1583	3.4345	4.3145	4.3145		4.3145
N9	2.6421	3.4345	3.4345	3.4345	1.1583	4.3145	4.3145	4.3145

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: B3PW91/6-31G**

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	-0.216
2	C	0.456
3	C	0.456
4	C	0.456
5	C	0.456
6	N	-0.402
7	N	-0.402
8	N	-0.402
9	N	-0.402

<r²>	283.218
(<r²>)^1/2	16.829

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

using model chemistry: B3PW91/6-31G**

States and conformations

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