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	hartrees
Energy at 0K	-262.635205
Energy at 298.15K	-262.636191
HF Energy	-261.571825
Nuclear repulsion energy	161.193148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3201	3102
2	A_g	2143	2077
3	A_g	1635	1585
4	A_g	1312	1272
5	A_g	1009	978
6	A_g	518	502
7	A_g	241	233
8	A_u	974	944
9	A_u	528	511
10	A_u	122	118
11	B_g	841	815
12	B_g	361	350
13	B_u	3205	3106
14	B_u	2161	2095
15	B_u	1278	1238
16	B_u	1000	970
17	B_u	509	493
18	B_u	128	124

Atom	x (Å)	y (Å)
C1	-0.339	0.583
C2	0.339	-0.583
C3	0.339	1.843
C4	-0.339	-1.843
N5	0.881	2.886
N6	-0.881	-2.886
H7	-1.422	0.601
H8	1.422	-0.601

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3497	1.4312	2.4266	2.6061	3.5112	1.0831	2.1231
C2	1.3497		2.4266	1.4312	3.5112	2.6061	2.1231	1.0831
C3	1.4312	2.4266		3.7486	1.1749	4.8842	2.1555	2.6739
C4	2.4266	1.4312	3.7486		4.8842	1.1749	2.6739	2.1555
N5	2.6061	3.5112	1.1749	4.8842		6.0348	3.2443	3.5290
N6	3.5112	2.6061	4.8842	1.1749	6.0348		3.5290	3.2443
H7	1.0831	2.1231	2.1555	2.6739	3.2443	3.5290		3.0886
H8	2.1231	1.0831	2.6739	2.1555	3.5290	3.2443	3.0886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.495	C1	C2	H8	121.151
C1	C3	N5	179.153	C2	C1	C3	121.495
C2	C1	H7	121.151	C2	C4	N6	179.153
C3	C1	H7	117.354	C4	C2	H8	117.354

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: MP4/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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All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: MP4/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)