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	hartrees
Energy at 0K	-261.657456
Energy at 298.15K	-261.658516
HF Energy	-261.657456
Nuclear repulsion energy	163.248885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3097	3063	0.00
2	A_g	2281	2257	0.00
3	A_g	1646	1628	0.00
4	A_g	1263	1249	0.00
5	A_g	1017	1006	0.00
6	A_g	538	532	0.00
7	A_g	247	244	0.00
8	A_u	933	923	53.88
9	A_u	552	546	2.98
10	A_u	123	121	15.69
11	B_g	848	838	0.00
12	B_g	376	372	0.00
13	B_u	3105	3071	13.02
14	B_u	2303	2278	1.45
15	B_u	1231	1218	3.76
16	B_u	1045	1033	6.46
17	B_u	533	527	0.44
18	B_u	131	129	18.13

Atom	x (Å)	y (Å)
C1	-0.330	0.583
C2	0.330	-0.583
C3	0.330	1.819
C4	-0.330	-1.819
N5	0.855	2.853
N6	-0.855	-2.853
H7	-1.424	0.602
H8	1.424	-0.602

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3410	1.4017	2.4029	2.5603	3.4759	1.0940	2.1178
C2	1.3410		2.4029	1.4017	3.4759	2.5603	2.1178	1.0940
C3	1.4017	2.4029		3.6985	1.1587	4.8203	2.1356	2.6573
C4	2.4029	1.4017	3.6985		4.8203	1.1587	2.6573	2.1356
N5	2.5603	3.4759	1.1587	4.8203		5.9562	3.2030	3.5016
N6	3.4759	2.5603	4.8203	1.1587	5.9562		3.5016	3.2030
H7	1.0940	2.1178	2.1356	2.6573	3.2030	3.5016		3.0927
H8	2.1178	1.0940	2.6573	2.1356	3.5016	3.2030	3.0927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.336	C1	C2	H8	120.517
C1	C3	N5	178.770	C2	C1	C3	122.336
C2	C1	H7	120.517	C2	C4	N6	178.770
C3	C1	H7	117.147	C4	C2	H8	117.147

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: LSDA/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
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Number	Element	Mulliken
1	C	-0.084
2	C	-0.084
3	C	-0.055
4	C	-0.055
5	N	-0.033
6	N	-0.033
7	H	0.172
8	H	0.172

	x	y	z
x	6.509	2.282	0.000
y	2.282	15.274	0.000
z	0.000	0.000	4.329

<r²>	200.295
(<r²>)^1/2	14.153

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)