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	hartrees
Energy at 0K	-409.404250
Energy at 298.15K	-409.403098
HF Energy	-409.404250
Nuclear repulsion energy	324.850245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2424	2312	0.00
2	A₁	595	567	0.00
3	E	586	559	0.00
3	E	586	559	0.00
4	E	115	109	0.00
4	E	115	109	0.00
5	T₁	356	339	0.00
5	T₁	356	339	0.00
5	T₁	356	339	0.00
6	T₂	2416	2305	6.76
6	T₂	2416	2305	6.76
6	T₂	2416	2305	6.76
7	T₂	1095	1044	34.64
7	T₂	1095	1044	34.64
7	T₂	1095	1044	34.64
8	T₂	567	541	0.13
8	T₂	567	541	0.13
8	T₂	567	541	0.13
9	T₂	151	144	12.97
9	T₂	151	144	12.97
9	T₂	151	144	12.97

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	1.515	1.515	1.515
N7	-1.515	-1.515	1.515
N8	-1.515	1.515	-1.515
N9	1.515	-1.515	-1.515

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4772	1.4772	1.4772	1.4772	2.6237	2.6237	2.6237	2.6237
C2	1.4772		2.4123	2.4123	2.4123	1.1464	3.4132	3.4132	3.4132
C3	1.4772	2.4123		2.4123	2.4123	3.4132	1.1464	3.4132	3.4132
C4	1.4772	2.4123	2.4123		2.4123	3.4132	3.4132	1.1464	3.4132
C5	1.4772	2.4123	2.4123	2.4123		3.4132	3.4132	3.4132	1.1464
N6	2.6237	1.1464	3.4132	3.4132	3.4132		4.2844	4.2844	4.2844
N7	2.6237	3.4132	1.1464	3.4132	3.4132	4.2844		4.2844	4.2844
N8	2.6237	3.4132	3.4132	1.1464	3.4132	4.2844	4.2844		4.2844
N9	2.6237	3.4132	3.4132	3.4132	1.1464	4.2844	4.2844	4.2844

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: mPW1PW91/TZVP

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	0.735
2	C	-0.175
3	C	-0.175
4	C	-0.175
5	C	-0.175
6	N	-0.009
7	N	-0.009
8	N	-0.009
9	N	-0.009

<r²>	280.698
(<r²>)^1/2	16.754

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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