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	hartrees
Energy at 0K	-262.834870
Energy at 298.15K	-262.835917
HF Energy	-262.550316
Nuclear repulsion energy	161.418531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3084	0.00
2	A_g	2262	2155	0.00
3	A_g	1673	1593	0.00
4	A_g	1336	1272	0.00
5	A_g	1033	983	0.00
6	A_g	532	506	0.00
7	A_g	251	239	0.00
8	A_u	981	934	54.32
9	A_u	534	508	2.00
10	A_u	125	119	15.82
11	B_g	854	813	0.00
12	B_g	368	350	0.00
13	B_u	3243	3089	7.02
14	B_u	2278	2170	0.29
15	B_u	1305	1243	1.15
16	B_u	1027	978	7.88
17	B_u	527	501	1.01
18	B_u	135	129	18.78

Atom	x (Å)	y (Å)
C1	-0.338	0.584
C2	0.338	-0.584
C3	0.338	1.843
C4	-0.338	-1.843
N5	0.871	2.886
N6	-0.871	-2.886
H7	-1.421	0.606
H8	1.421	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3491	1.4285	2.4270	2.5998	3.5107	1.0839	2.1237
C2	1.3491		2.4270	1.4285	3.5107	2.5998	2.1237	1.0839
C3	1.4285	2.4270		3.7473	1.1715	4.8808	2.1500	2.6784
C4	2.4270	1.4285	3.7473		4.8808	1.1715	2.6784	2.1500
N5	2.5998	3.5107	1.1715	4.8808		6.0289	3.2328	3.5353
N6	3.5107	2.5998	4.8808	1.1715	6.0289		3.5353	3.2328
H7	1.0839	2.1237	2.1500	2.6784	3.2328	3.5353		3.0903
H8	2.1237	1.0839	2.6784	2.1500	3.5353	3.2328	3.0903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.775	C1	C2	H8	121.206
C1	C3	N5	178.900	C2	C1	C3	121.775
C2	C1	H7	121.206	C2	C4	N6	178.900
C3	C1	H7	117.019	C4	C2	H8	117.019

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B2PLYP/6-31+G**

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	0.361
2	C	0.361
3	C	-0.156
4	C	-0.156
5	N	-0.408
6	N	-0.408
7	H	0.203
8	H	0.203

	x	y	z
x	6.334	2.164	0.000
y	2.164	14.795	0.000
z	0.000	0.000	4.449

<r²>	205.156
(<r²>)^1/2	14.323

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)