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	hartrees
Energy at 0K	-409.270696
Energy at 298.15K	-409.269496
HF Energy	-409.270696
Nuclear repulsion energy	324.607590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2422	2320	0.00
2	A₁	597	571	0.00
3	E	579	554	0.00
3	E	579	554	0.00
4	E	112	107	0.00
4	E	112	107	0.00
5	T₁	358	343	0.00
5	T₁	358	343	0.00
5	T₁	358	343	0.00
6	T₂	2415	2312	5.90
6	T₂	2415	2312	5.90
6	T₂	2415	2312	5.90
7	T₂	1095	1049	29.59
7	T₂	1095	1049	29.59
7	T₂	1095	1049	29.59
8	T₂	561	537	0.29
8	T₂	561	537	0.29
8	T₂	561	537	0.29
9	T₂	149	142	13.83
9	T₂	149	142	13.83
9	T₂	149	142	13.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.852	0.852	0.852
C3	-0.852	-0.852	0.852
C4	-0.852	0.852	-0.852
C5	0.852	-0.852	-0.852
N6	1.516	1.516	1.516
N7	-1.516	-1.516	1.516
N8	-1.516	1.516	-1.516
N9	1.516	-1.516	-1.516

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4763	1.4763	1.4763	1.4763	2.6259	2.6259	2.6259	2.6259
C2	1.4763		2.4108	2.4108	2.4108	1.1496	3.4146	3.4146	3.4146
C3	1.4763	2.4108		2.4108	2.4108	3.4146	1.1496	3.4146	3.4146
C4	1.4763	2.4108	2.4108		2.4108	3.4146	3.4146	1.1496	3.4146
C5	1.4763	2.4108	2.4108	2.4108		3.4146	3.4146	3.4146	1.1496
N6	2.6259	1.1496	3.4146	3.4146	3.4146		4.2881	4.2881	4.2881
N7	2.6259	3.4146	1.1496	3.4146	3.4146	4.2881		4.2881	4.2881
N8	2.6259	3.4146	3.4146	1.1496	3.4146	4.2881	4.2881		4.2881
N9	2.6259	3.4146	3.4146	3.4146	1.1496	4.2881	4.2881	4.2881

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: B1B95/6-31G(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	-0.402
2	C	0.381
3	C	0.381
4	C	0.381
5	C	0.381
6	N	-0.280
7	N	-0.280
8	N	-0.280
9	N	-0.280

<r²>	280.119
(<r²>)^1/2	16.737

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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