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	hartrees
Energy at 0K	-222.901290
Energy at 298.15K	-222.903149
HF Energy	-222.380512
Nuclear repulsion energy	122.949230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2935	0.07
2	A₁	2147	2036	4.53
3	A₁	1552	1472	16.24
4	A₁	887	841	6.38
5	A₁	600	569	0.03
6	A₁	166	157	6.96
7	A₂	1340	1270	0.00
8	A₂	419	397	0.00
9	B₁	3137	2973	1.26
10	B₁	1003	951	0.11
11	B₁	389	368	0.35
12	B₂	2149	2037	11.89
13	B₂	1412	1339	0.14
14	B₂	962	912	6.68
15	B₂	419	398	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
C2	0.000	1.224	0.036
C3	0.000	-1.224	0.036
H4	0.887	0.000	1.510
H5	-0.887	0.000	1.510
N6	0.000	2.217	-0.616
N7	0.000	-2.217	-0.616

	C1	C2	C3	H4	H5	N6	N7
C1		1.4777	1.4777	1.0977	1.0977	2.6651	2.6651
C2	1.4777		2.4486	2.1116	2.1116	1.1874	3.5024
C3	1.4777	2.4486		2.1116	2.1116	3.5024	1.1874
H4	1.0977	2.1116	2.1116		1.7742	3.1970	3.1970
H5	1.0977	2.1116	2.1116	1.7742		3.1970	3.1970
N6	2.6651	1.1874	3.5024	3.1970	3.1970		4.4338
N7	2.6651	3.5024	1.1874	3.1970	3.1970	4.4338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.230	C1	C3	N7	179.230
C2	C1	C3	111.889	C2	C1	H4	109.259
C2	C1	H5	109.259	C3	C1	H4	109.259
C3	C1	H5	109.259	H4	C1	H5	107.827

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2=FULL/3-21G*

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	-0.477
2	C	0.365
3	C	0.365
4	H	0.337
5	H	0.337
6	N	-0.464
7	N	-0.464

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)