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	hartrees
Energy at 0K	-224.303274
Energy at 298.15K	-224.305093
Nuclear repulsion energy	125.444597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	2947	0.15
2	A₁	2494	2307	0.30
3	A₁	1537	1423	14.16
4	A₁	946	875	7.78
5	A₁	616	570	0.80
6	A₁	157	145	11.59
7	A₂	1321	1223	0.00
8	A₂	397	367	0.00
9	B₁	3232	2991	1.74
10	B₁	996	922	0.27
11	B₁	363	336	0.45
12	B₂	2489	2303	0.56
13	B₂	1427	1320	3.65
14	B₂	1034	957	12.43
15	B₂	399	370	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.840
C2	0.000	1.218	0.023
C3	0.000	-1.218	0.023
H4	0.878	0.000	1.481
H5	-0.878	0.000	1.481
N6	0.000	2.182	-0.591
N7	0.000	-2.182	-0.591

	C1	C2	C3	H4	H5	N6	N7
C1		1.4669	1.4669	1.0873	1.0873	2.6100	2.6100
C2	1.4669		2.4359	2.0933	2.0933	1.1433	3.4553
C3	1.4669	2.4359		2.0933	2.0933	3.4553	1.1433
H4	1.0873	2.0933	2.0933		1.7568	3.1352	3.1352
H5	1.0873	2.0933	2.0933	1.7568		3.1352	3.1352
N6	2.6100	1.1433	3.4553	3.1352	3.1352		4.3646
N7	2.6100	3.4553	1.1433	3.1352	3.1352	4.3646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.621	C1	C3	N7	178.621
C2	C1	C3	112.258	C2	C1	H4	109.176
C2	C1	H5	109.176	C3	C1	H4	109.176
C3	C1	H5	109.176	H4	C1	H5	107.775

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CISD/6-311G*

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	-0.424
2	C	0.191
3	C	0.191
4	H	0.321
5	H	0.321
6	N	-0.299
7	N	-0.299

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CISD/6-311G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)