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	hartrees
Energy at 0K	-262.984711
Energy at 298.15K	-262.985752
HF Energy	-262.984711
Nuclear repulsion energy	162.110778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3081	0.00
2	A_g	2236	2207	0.00
3	A_g	1610	1589	0.00
4	A_g	1293	1276	0.00
5	A_g	1007	994	0.00
6	A_g	530	523	0.00
7	A_g	250	246	0.00
8	A_u	947	935	44.33
9	A_u	542	535	2.34
10	A_u	121	119	15.97
11	B_g	839	828	0.00
12	B_g	372	367	0.00
13	B_u	3129	3088	4.06
14	B_u	2257	2228	1.86
15	B_u	1264	1247	1.30
16	B_u	1012	999	6.39
17	B_u	532	525	0.70
18	B_u	134	132	18.71

Atom	x (Å)	y (Å)
C1	-0.334	0.587
C2	0.334	-0.587
C3	0.334	1.838
C4	-0.334	-1.838
N5	0.859	2.876
N6	-0.859	-2.876
H7	-1.420	0.611
H8	1.420	-0.611

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3503	1.4184	2.4254	2.5812	3.5025	1.0870	2.1244
C2	1.3503		2.4254	1.4184	3.5025	2.5812	2.1244	1.0870
C3	1.4184	2.4254		3.7370	1.1630	4.8630	2.1407	2.6801
C4	2.4254	1.4184	3.7370		4.8630	1.1630	2.6801	2.1407
N5	2.5812	3.5025	1.1630	4.8630		6.0031	3.2133	3.5322
N6	3.5025	2.5812	4.8630	1.1630	6.0031		3.5322	3.2133
H7	1.0870	2.1244	2.1407	2.6801	3.2133	3.5322		3.0929
H8	2.1244	1.0870	2.6801	2.1407	3.5322	3.2133	3.0929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.909	C1	C2	H8	121.745
C1	C3	N5	178.910	C2	C1	C3	121.909
C2	C1	H7	121.745	C2	C4	N6	178.910
C3	C1	H7	116.346	C4	C2	H8	116.346

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.190
2	C	0.190
3	C	0.663
4	C	0.663
5	N	-0.981
6	N	-0.981
7	H	0.128
8	H	0.128

	x	y	z
x	7.125	2.340	0.000
y	2.340	16.355	0.000
z	0.000	0.000	5.358

<r²>	203.433
(<r²>)^1/2	14.263

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)