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	hartrees
Energy at 0K	-223.720617
Energy at 298.15K	-223.722549
Nuclear repulsion energy	126.300053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	2929	0.22
2	A₁	2614	2379	1.94
3	A₁	1576	1434	10.96
4	A₁	961	875	8.44
5	A₁	638	580	2.17
6	A₁	165	150	14.18
7	A₂	1352	1230	0.00
8	A₂	418	381	0.00
9	B₁	3262	2969	1.89
10	B₁	1035	942	0.19
11	B₁	380	346	2.00
12	B₂	2612	2377	7.78
13	B₂	1470	1338	10.09
14	B₂	1041	948	15.35
15	B₂	419	382	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.834
C2	0.000	1.220	0.017
C3	0.000	-1.220	0.017
H4	0.876	0.000	1.468
H5	-0.876	0.000	1.468
N6	0.000	2.173	-0.582
N7	0.000	-2.173	-0.582

	C1	C2	C3	H4	H5	N6	N7
C1		1.4681	1.4681	1.0811	1.0811	2.5929	2.5929
C2	1.4681		2.4406	2.0878	2.0878	1.1250	3.4453
C3	1.4681	2.4406		2.0878	2.0878	3.4453	1.1250
H4	1.0811	2.0878	2.0878		1.7515	3.1123	3.1123
H5	1.0811	2.0878	2.0878	1.7515		3.1123	3.1123
N6	2.5929	1.1250	3.4453	3.1123	3.1123		4.3450
N7	2.5929	3.4453	1.1250	3.1123	3.1123	4.3450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.403	C1	C3	N7	178.403
C2	C1	C3	112.443	C2	C1	H4	109.026
C2	C1	H5	109.026	C3	C1	H4	109.026
C3	C1	H5	109.026	H4	C1	H5	108.204

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HF/cc-pVTZ

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	CHELPG	AIM	ESP
1	C	-0.118	0.126	0.370	-0.276
2	C	-0.077	0.315	1.152	0.417
3	C	-0.077	0.315	1.152	0.417
4	H	0.179	0.067	0.091	0.180
5	H	0.179	0.067	0.091	0.178
6	N	-0.043	-0.444	-1.431	-0.458
7	N	-0.043	-0.444	-1.431	-0.458

	x	y	z	Total
	0.000	0.000	4.030	4.030
CHELPG
AIM	0.000	0.000	-2.848	2.848
ESP	0.008	0.000	4.173	4.173

<r²>	118.086
(<r²>)^1/2	10.867

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)