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	hartrees
Energy at 0K	-224.378963
Energy at 298.15K	-224.380497
HF Energy	-223.635373
Nuclear repulsion energy	123.569379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3075	2949
2	A₁	2308	2214
3	A₁	1496	1436
4	A₁	901	864
5	A₁	565	542
6	A₁	139	133
7	A₂	1257	1206
8	A₂	342	328
9	B₁	3121	2994
10	B₁	958	919
11	B₁	316	303
12	B₂	2308	2214
13	B₂	1367	1312
14	B₂	993	953
15	B₂	338	325

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.853
C2	0.000	1.225	0.027
C3	0.000	-1.225	0.027
H4	0.887	0.000	1.501
H5	-0.887	0.000	1.501
N6	0.000	2.214	-0.603
N7	0.000	-2.214	-0.603

	C1	C2	C3	H4	H5	N6	N7
C1		1.4773	1.4773	1.0987	1.0987	2.6497	2.6497
C2	1.4773		2.4495	2.1120	2.1120	1.1727	3.4961
C3	1.4773	2.4495		2.1120	2.1120	3.4961	1.1727
H4	1.0987	2.1120	2.1120		1.7739	3.1805	3.1805
H5	1.0987	2.1120	2.1120	1.7739		3.1805	3.1805
N6	2.6497	1.1727	3.4961	3.1805	3.1805		4.4285
N7	2.6497	3.4961	1.1727	3.1805	3.1805	4.4285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.466	C1	C3	N7	178.466
C2	C1	C3	112.007	C2	C1	H4	109.267
C2	C1	H5	109.267	C3	C1	H4	109.267
C3	C1	H5	109.267	H4	C1	H5	107.667

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: QCISD(T)/6-31G*

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	-0.383
2	C	0.328
3	C	0.328
4	H	0.288
5	H	0.288
6	N	-0.425
7	N	-0.425

<r²>	122.432
(<r²>)^1/2	11.065

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: QCISD(T)/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)