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	hartrees
Energy at 0K	-224.377745
Energy at 298.15K	-224.379281
HF Energy	-223.635619
Nuclear repulsion energy	123.609477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3076	2959
2	A₁	2314	2226
3	A₁	1497	1440
4	A₁	902	868
5	A₁	565	544
6	A₁	139	133
7	A₂	1258	1210
8	A₂	342	329
9	B₁	3122	3004
10	B₁	958	922
11	B₁	316	304
12	B₂	2314	2226
13	B₂	1368	1316
14	B₂	995	957
15	B₂	338	326

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.852
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	-0.602
N7	0.000	-2.214	-0.602

	C1	C2	C3	H4	H5	N6	N7
C1		1.4770	1.4770	1.0986	1.0986	2.6489	2.6489
C2	1.4770		2.4490	2.1117	2.1117	1.1721	3.4951
C3	1.4770	2.4490		2.1117	2.1117	3.4951	1.1721
H4	1.0986	2.1117	2.1117		1.7738	3.1796	3.1796
H5	1.0986	2.1117	2.1117	1.7738		3.1796	3.1796
N6	2.6489	1.1721	3.4951	3.1796	3.1796		4.4271
N7	2.6489	3.4951	1.1721	3.1796	3.1796	4.4271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.459	C1	C3	N7	178.459
C2	C1	C3	112.005	C2	C1	H4	109.267
C2	C1	H5	109.267	C3	C1	H4	109.267
C3	C1	H5	109.267	H4	C1	H5	107.671

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CCSD(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>	122.368
(<r²>)^1/2	11.062

All results from a given calculation for C3H2N2 (Malononitrile)

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

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)