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	hartrees
Energy at 0K	-224.037453
Energy at 298.15K	-224.038909
HF Energy	-223.526706
Nuclear repulsion energy	122.706750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2914	0.55
2	A₁	2294	2201	0.24
3	A₁	1523	1462	14.77
4	A₁	884	848	9.39
5	A₁	552	530	0.00
6	A₁	136	130	9.54
7	A₂	1275	1223	0.00
8	A₂	316	303	0.00
9	B₁	3074	2950	0.00
10	B₁	991	951	0.00
11	B₁	294	282	0.01
12	B₂	2295	2202	0.97
13	B₂	1396	1340	0.42
14	B₂	990	950	11.36
15	B₂	314	301	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.849
C2	0.000	1.237	0.025
C3	0.000	-1.237	0.025
H4	0.887	0.000	1.505
H5	-0.887	0.000	1.505
N6	0.000	2.239	-0.600
N7	0.000	-2.239	-0.600

	C1	C2	C3	H4	H5	N6	N7
C1		1.4867	1.4867	1.1034	1.1034	2.6665	2.6665
C2	1.4867		2.4749	2.1234	2.1234	1.1801	3.5317
C3	1.4867	2.4749		2.1234	2.1234	3.5317	1.1801
H4	1.1034	2.1234	2.1234		1.7744	3.1983	3.1983
H5	1.1034	2.1234	2.1234	1.7744		3.1983	3.1983
N6	2.6665	1.1801	3.5317	3.1983	3.1983		4.4771
N7	2.6665	3.5317	1.1801	3.1983	3.1983	4.4771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.315	C1	C3	N7	178.315
C2	C1	C3	112.683	C2	C1	H4	109.240
C2	C1	H5	109.240	C3	C1	H4	109.240
C3	C1	H5	109.240	H4	C1	H5	107.040

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CCD/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.297
2	C	0.165
3	C	0.165
4	H	0.286
5	H	0.286
6	N	-0.303
7	N	-0.303

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)