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	hartrees
Energy at 0K	-224.979963
Energy at 298.15K	-224.981629
Nuclear repulsion energy	124.451827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2936	0.22
2	A₁	2390	2297	0.41
3	A₁	1454	1397	12.35
4	A₁	904	868	5.13
5	A₁	580	558	0.42
6	A₁	146	141	10.33
7	A₂	1242	1193	0.00
8	A₂	376	361	0.00
9	B₁	3097	2975	1.84
10	B₁	941	904	0.83
11	B₁	344	330	0.44
12	B₂	2385	2291	1.29
13	B₂	1346	1293	3.97
14	B₂	989	950	6.73
15	B₂	373	358	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.838
C2	0.000	1.224	0.026
C3	0.000	-1.224	0.026
H4	0.882	0.000	1.489
H5	-0.882	0.000	1.489
N6	0.000	2.204	-0.594
N7	0.000	-2.204	-0.594

	C1	C2	C3	H4	H5	N6	N7
C1		1.4691	1.4691	1.0967	1.0967	2.6279	2.6279
C2	1.4691		2.4483	2.1021	2.1021	1.1590	3.4833
C3	1.4691	2.4483		2.1021	2.1021	3.4833	1.1590
H4	1.0967	2.1021	2.1021		1.7649	3.1581	3.1581
H5	1.0967	2.1021	2.1021	1.7649		3.1581	3.1581
N6	2.6279	1.1590	3.4833	3.1581	3.1581		4.4073
N7	2.6279	3.4833	1.1590	3.1581	3.1581	4.4073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.752	C1	C3	N7	178.752
C2	C1	C3	112.874	C2	C1	H4	109.163
C2	C1	H5	109.163	C3	C1	H4	109.163
C3	C1	H5	109.163	H4	C1	H5	107.153

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3LYP/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	-0.282
2	C	0.359
3	C	0.359
4	H	0.213
5	H	0.213
6	N	-0.431
7	N	-0.431

	x	y	z	Total
	0.000	0.000	3.713	3.713
CHELPG
AIM
ESP

<r²>	120.022
(<r²>)^1/2	10.955

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)