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	hartrees
Energy at 0K	-406.968453
Energy at 298.15K	-406.967867
HF Energy	-406.968453
Nuclear repulsion energy	322.972238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2377	2285	0.00
2	A₁	597	574	0.00
3	E	655	630	0.00
3	E	655	630	0.00
4	E	135	130	0.00
4	E	135	130	0.00
5	T₁	447	430	0.00
5	T₁	447	430	0.00
5	T₁	447	430	0.00
6	T₂	2368	2276	8.52
6	T₂	2368	2276	8.52
6	T₂	2368	2276	8.52
7	T₂	1077	1036	34.49
7	T₂	1077	1036	34.49
7	T₂	1077	1036	34.49
8	T₂	600	577	0.16
8	T₂	600	577	0.16
8	T₂	600	577	0.16
9	T₂	175	168	8.93
9	T₂	175	168	8.93
9	T₂	175	168	8.93

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	1.524	1.524	1.524
N7	-1.524	-1.524	1.524
N8	-1.524	1.524	-1.524
N9	1.524	-1.524	-1.524

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4772	1.4772	1.4772	1.4772	2.6401	2.6401	2.6401	2.6401
C2	1.4772		2.4122	2.4122	2.4122	1.1629	3.4282	3.4282	3.4282
C3	1.4772	2.4122		2.4122	2.4122	3.4282	1.1629	3.4282	3.4282
C4	1.4772	2.4122	2.4122		2.4122	3.4282	3.4282	1.1629	3.4282
C5	1.4772	2.4122	2.4122	2.4122		3.4282	3.4282	3.4282	1.1629
N6	2.6401	1.1629	3.4282	3.4282	3.4282		4.3113	4.3113	4.3113
N7	2.6401	3.4282	1.1629	3.4282	3.4282	4.3113		4.3113	4.3113
N8	2.6401	3.4282	3.4282	1.1629	3.4282	4.3113	4.3113		4.3113
N9	2.6401	3.4282	3.4282	3.4282	1.1629	4.3113	4.3113	4.3113

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: B3PW91/3-21G

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	-0.587
2	C	0.549
3	C	0.549
4	C	0.549
5	C	0.549
6	N	-0.402
7	N	-0.402
8	N	-0.402
9	N	-0.402

<r²>	282.800
(<r²>)^1/2	16.817

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

using model chemistry: B3PW91/3-21G

States and conformations

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