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	hartrees
Energy at 0K	-223.718665
Energy at 298.15K	-223.720602
Nuclear repulsion energy	126.318757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	2923	0.41
2	A₁	2612	2373	1.84
3	A₁	1577	1432	10.98
4	A₁	961	874	7.94
5	A₁	638	579	2.66
6	A₁	166	151	14.94
7	A₂	1352	1228	0.00
8	A₂	421	382	0.00
9	B₁	3261	2963	2.27
10	B₁	1033	939	0.25
11	B₁	383	348	2.71
12	B₂	2609	2371	9.04
13	B₂	1470	1335	11.56
14	B₂	1042	946	15.63
15	B₂	422	383	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
C2	0.000	1.221	0.017
C3	0.000	-1.221	0.017
H4	0.876	0.000	1.466
H5	-0.876	0.000	1.466
N6	0.000	2.173	-0.581
N7	0.000	-2.173	-0.581

	C1	C2	C3	H4	H5	N6	N7
C1		1.4684	1.4684	1.0812	1.0812	2.5924	2.5924
C2	1.4684		2.4415	2.0879	2.0879	1.1243	3.4463
C3	1.4684	2.4415		2.0879	2.0879	3.4463	1.1243
H4	1.0812	2.0879	2.0879		1.7518	3.1114	3.1114
H5	1.0812	2.0879	2.0879	1.7518		3.1114	3.1114
N6	2.5924	1.1243	3.4463	3.1114	3.1114		4.3467
N7	2.5924	3.4463	1.1243	3.1114	3.1114	4.3467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.321	C1	C3	N7	178.321
C2	C1	C3	112.482	C2	C1	H4	109.014
C2	C1	H5	109.014	C3	C1	H4	109.014
C3	C1	H5	109.014	H4	C1	H5	108.214

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HF/6-311+G(3df,2p)

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	0.020
2	C	0.890
3	C	0.890
4	H	0.206
5	H	0.206
6	N	-1.106
7	N	-1.106

	x	y	z	Total
	0.000	0.000	4.068	4.068
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)