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	hartrees
Energy at 0K	-409.246930
Energy at 298.15K	-409.245685
HF Energy	-409.246930
Nuclear repulsion energy	322.559546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2391	2308	0.00
2	A₁	592	572	0.00
3	E	572	552	0.00
3	E	572	552	0.00
4	E	112	108	0.00
4	E	112	108	0.00
5	T₁	349	337	0.00
5	T₁	349	337	0.00
5	T₁	349	337	0.00
6	T₂	2384	2301	5.93
6	T₂	2384	2301	5.93
6	T₂	2384	2301	5.93
7	T₂	1087	1049	34.64
7	T₂	1087	1049	34.64
7	T₂	1087	1049	34.64
8	T₂	556	536	0.00
8	T₂	556	536	0.00
8	T₂	556	536	0.00
9	T₂	148	142	11.21
9	T₂	148	142	11.21
9	T₂	148	142	11.21

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	1.526	1.526	1.526
N7	-1.526	-1.526	1.526
N8	-1.526	1.526	-1.526
N9	1.526	-1.526	-1.526

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4837	1.4837	1.4837	1.4837	2.6428	2.6428	2.6428	2.6428
C2	1.4837		2.4228	2.4228	2.4228	1.1592	3.4351	3.4351	3.4351
C3	1.4837	2.4228		2.4228	2.4228	3.4351	1.1592	3.4351	3.4351
C4	1.4837	2.4228	2.4228		2.4228	3.4351	3.4351	1.1592	3.4351
C5	1.4837	2.4228	2.4228	2.4228		3.4351	3.4351	3.4351	1.1592
N6	2.6428	1.1592	3.4351	3.4351	3.4351		4.3158	4.3158	4.3158
N7	2.6428	3.4351	1.1592	3.4351	3.4351	4.3158		4.3158	4.3158
N8	2.6428	3.4351	3.4351	1.1592	3.4351	4.3158	4.3158		4.3158
N9	2.6428	3.4351	3.4351	3.4351	1.1592	4.3158	4.3158	4.3158

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/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	-0.312
2	C	0.140
3	C	0.140
4	C	0.140
5	C	0.140
6	N	-0.062
7	N	-0.062
8	N	-0.062
9	N	-0.062

<r²>	283.253
(<r²>)^1/2	16.830

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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