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	hartrees
Energy at 0K	-409.149134
Energy at 298.15K	-409.147856
HF Energy	-408.698463
Nuclear repulsion energy	322.710200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2298	2298	0.00
2	A₁	586	586	0.00
3	E	574	574	0.00
3	E	574	574	0.00
4	E	113	113	0.00
4	E	113	113	0.00
5	T₁	344	344	0.00
5	T₁	344	344	0.00
5	T₁	344	344	0.00
6	T₂	2294	2294	15.63
6	T₂	2294	2294	15.63
6	T₂	2294	2294	15.63
7	T₂	1080	1080	34.83
7	T₂	1080	1080	34.83
7	T₂	1080	1080	34.83
8	T₂	556	556	0.00
8	T₂	556	556	0.00
8	T₂	556	556	0.00
9	T₂	148	148	12.37
9	T₂	148	148	12.37
9	T₂	148	148	12.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.856	0.856	0.856
C3	-0.856	-0.856	0.856
C4	-0.856	0.856	-0.856
C5	0.856	-0.856	-0.856
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		1.4823	1.4823	1.4823	1.4823	2.6417	2.6417	2.6417	2.6417
C2	1.4823		2.4206	2.4206	2.4206	1.1594	3.4331	3.4331	3.4331
C3	1.4823	2.4206		2.4206	2.4206	3.4331	1.1594	3.4331	3.4331
C4	1.4823	2.4206	2.4206		2.4206	3.4331	3.4331	1.1594	3.4331
C5	1.4823	2.4206	2.4206	2.4206		3.4331	3.4331	3.4331	1.1594
N6	2.6417	1.1594	3.4331	3.4331	3.4331		4.3139	4.3139	4.3139
N7	2.6417	3.4331	1.1594	3.4331	3.4331	4.3139		4.3139	4.3139
N8	2.6417	3.4331	3.4331	1.1594	3.4331	4.3139	4.3139		4.3139
N9	2.6417	3.4331	3.4331	3.4331	1.1594	4.3139	4.3139	4.3139

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: B2PLYP/6-311G*

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	-0.233
2	C	0.218
3	C	0.218
4	C	0.218
5	C	0.218
6	N	-0.159
7	N	-0.159
8	N	-0.159
9	N	-0.159

<r²>	283.788
(<r²>)^1/2	16.846

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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