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	hartrees
Energy at 0K	-409.294796
Energy at 298.15K	-409.293635
HF Energy	-409.294796
Nuclear repulsion energy	319.435944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2309	2219	0.00
2	A₁	576	554	0.00
3	E	580	557	0.00
3	E	580	557	0.00
4	E	118	113	0.00
4	E	118	113	0.00
5	T₁	369	355	0.00
5	T₁	369	355	0.00
5	T₁	369	355	0.00
6	T₂	2303	2214	6.93
6	T₂	2303	2214	6.93
6	T₂	2303	2214	6.93
7	T₂	1073	1031	52.88
7	T₂	1073	1031	52.88
7	T₂	1073	1031	52.88
8	T₂	568	546	0.73
8	T₂	568	546	0.73
8	T₂	568	546	0.73
9	T₂	154	148	8.97
9	T₂	154	148	8.97
9	T₂	154	148	8.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.862	0.862	0.862
C3	-0.862	-0.862	0.862
C4	-0.862	0.862	-0.862
C5	0.862	-0.862	-0.862
N6	1.541	1.541	1.541
N7	-1.541	-1.541	1.541
N8	-1.541	1.541	-1.541
N9	1.541	-1.541	-1.541

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4927	1.4927	1.4927	1.4927	2.6695	2.6695	2.6695	2.6695
C2	1.4927		2.4376	2.4376	2.4376	1.1768	3.4657	3.4657	3.4657
C3	1.4927	2.4376		2.4376	2.4376	3.4657	1.1768	3.4657	3.4657
C4	1.4927	2.4376	2.4376		2.4376	3.4657	3.4657	1.1768	3.4657
C5	1.4927	2.4376	2.4376	2.4376		3.4657	3.4657	3.4657	1.1768
N6	2.6695	1.1768	3.4657	3.4657	3.4657		4.3593	4.3593	4.3593
N7	2.6695	3.4657	1.1768	3.4657	3.4657	4.3593		4.3593	4.3593
N8	2.6695	3.4657	3.4657	1.1768	3.4657	4.3593	4.3593		4.3593
N9	2.6695	3.4657	3.4657	3.4657	1.1768	4.3593	4.3593	4.3593

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: B3LYP/LANL2DZ

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	0.419
2	C	-0.193
3	C	-0.193
4	C	-0.193
5	C	-0.193
6	N	0.088
7	N	0.088
8	N	0.088
9	N	0.088

<r²>	289.233
(<r²>)^1/2	17.007

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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