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	hartrees
Energy at 0K	-409.236268
Energy at 298.15K	-409.235050
HF Energy	-409.236268
Nuclear repulsion energy	323.657695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2396	2304	0.00
2	A₁	591	569	0.00
3	E	575	553	0.00
3	E	575	553	0.00
4	E	113	109	0.00
4	E	113	109	0.00
5	T₁	356	342	0.00
5	T₁	356	342	0.00
5	T₁	356	342	0.00
6	T₂	2387	2295	6.79
6	T₂	2387	2295	6.79
6	T₂	2387	2295	6.79
7	T₂	1080	1038	30.59
7	T₂	1080	1038	30.59
7	T₂	1080	1038	30.59
8	T₂	559	537	0.25
8	T₂	559	537	0.25
8	T₂	559	537	0.25
9	T₂	150	144	13.57
9	T₂	150	144	13.57
9	T₂	150	144	13.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.855	0.855	0.855
C3	-0.855	-0.855	0.855
C4	-0.855	0.855	-0.855
C5	0.855	-0.855	-0.855
N6	1.521	1.521	1.521
N7	-1.521	-1.521	1.521
N8	-1.521	1.521	-1.521
N9	1.521	-1.521	-1.521

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4804	1.4804	1.4804	1.4804	2.6336	2.6336	2.6336	2.6336
C2	1.4804		2.4175	2.4175	2.4175	1.1532	3.4245	3.4245	3.4245
C3	1.4804	2.4175		2.4175	2.4175	3.4245	1.1532	3.4245	3.4245
C4	1.4804	2.4175	2.4175		2.4175	3.4245	3.4245	1.1532	3.4245
C5	1.4804	2.4175	2.4175	2.4175		3.4245	3.4245	3.4245	1.1532
N6	2.6336	1.1532	3.4245	3.4245	3.4245		4.3007	4.3007	4.3007
N7	2.6336	3.4245	1.1532	3.4245	3.4245	4.3007		4.3007	4.3007
N8	2.6336	3.4245	3.4245	1.1532	3.4245	4.3007	4.3007		4.3007
N9	2.6336	3.4245	3.4245	3.4245	1.1532	4.3007	4.3007	4.3007

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: B3PW91/6-31G(2df,p)

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	-0.405
2	C	0.398
3	C	0.398
4	C	0.398
5	C	0.398
6	N	-0.297
7	N	-0.297
8	N	-0.297
9	N	-0.297

<r²>	281.628
(<r²>)^1/2	16.782

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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