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	hartrees
Energy at 0K	-224.892788
Energy at 298.15K	-224.894490
HF Energy	-224.892788
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2934	0.61
2	A₁	2430	2305	0.61
3	A₁	1473	1397	14.69
4	A₁	919	871	5.60
5	A₁	590	559	0.48
6	A₁	149	141	10.64
7	A₂	1273	1207	0.00
8	A₂	387	367	0.00
9	B₁	3142	2980	2.92
10	B₁	956	907	1.11
11	B₁	347	329	0.37
12	B₂	2427	2302	1.78
13	B₂	1381	1310	2.39
14	B₂	1006	955	8.70
15	B₂	380	360	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.845
C2	0.000	1.219	0.026
C3	0.000	-1.219	0.026
H4	0.885	0.000	1.490
H5	-0.885	0.000	1.490
N6	0.000	2.191	-0.597
N7	0.000	-2.191	-0.597

	C1	C2	C3	H4	H5	N6	N7
C1		1.4686	1.4686	1.0950	1.0950	2.6231	2.6231
C2	1.4686		2.4389	2.1004	2.1004	1.1546	3.4671
C3	1.4686	2.4389		2.1004	2.1004	3.4671	1.1546
H4	1.0950	2.1004	2.1004		1.7695	3.1529	3.1529
H5	1.0950	2.1004	2.1004	1.7695		3.1529	3.1529
N6	2.6231	1.1546	3.4671	3.1529	3.1529		4.3821
N7	2.6231	3.4671	1.1546	3.1529	3.1529	4.3821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.838	C1	C3	N7	178.838
C2	C1	C3	112.266	C2	C1	H4	109.167
C2	C1	H5	109.167	C3	C1	H4	109.167
C3	C1	H5	109.167	H4	C1	H5	107.804

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: wB97X-D/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	-0.446
2	C	0.367
3	C	0.367
4	H	0.281
5	H	0.281
6	N	-0.425
7	N	-0.425

	x	y	z	Total
	0.000	0.000	3.809	3.809
CHELPG
AIM
ESP

<r²>	120.063
(<r²>)^1/2	10.957

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)