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	hartrees
Energy at 0K	-409.081555
Energy at 298.15K	-409.080390
HF Energy	-409.081555
Nuclear repulsion energy	324.789958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2420	2324	0.00
2	A₁	595	571	0.00
3	E	586	562	0.00
3	E	586	562	0.00
4	E	114	109	0.00
4	E	114	109	0.00
5	T₁	354	340	0.00
5	T₁	354	340	0.00
5	T₁	354	340	0.00
6	T₂	2412	2316	6.73
6	T₂	2412	2316	6.73
6	T₂	2412	2316	6.73
7	T₂	1095	1051	33.56
7	T₂	1095	1051	33.56
7	T₂	1095	1051	33.56
8	T₂	566	544	0.12
8	T₂	566	544	0.12
8	T₂	566	544	0.12
9	T₂	150	144	12.94
9	T₂	150	144	12.94
9	T₂	150	144	12.94

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	1.515	1.515	1.515
N7	-1.515	-1.515	1.515
N8	-1.515	1.515	-1.515
N9	1.515	-1.515	-1.515

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4770	1.4770	1.4770	1.4770	2.6242	2.6242	2.6242	2.6242
C2	1.4770		2.4120	2.4120	2.4120	1.1472	3.4135	3.4135	3.4135
C3	1.4770	2.4120		2.4120	2.4120	3.4135	1.1472	3.4135	3.4135
C4	1.4770	2.4120	2.4120		2.4120	3.4135	3.4135	1.1472	3.4135
C5	1.4770	2.4120	2.4120	2.4120		3.4135	3.4135	3.4135	1.1472
N6	2.6242	1.1472	3.4135	3.4135	3.4135		4.2853	4.2853	4.2853
N7	2.6242	3.4135	1.1472	3.4135	3.4135	4.2853		4.2853	4.2853
N8	2.6242	3.4135	3.4135	1.1472	3.4135	4.2853	4.2853		4.2853
N9	2.6242	3.4135	3.4135	3.4135	1.1472	4.2853	4.2853	4.2853

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: HSEh1PBE/TZVP

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	0.747
2	C	-0.180
3	C	-0.180
4	C	-0.180
5	C	-0.180
6	N	-0.007
7	N	-0.007
8	N	-0.007
9	N	-0.007

<r²>	280.851
(<r²>)^1/2	16.759

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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