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	hartrees
Energy at 0K	-262.887988
Energy at 298.15K	-262.889100
HF Energy	-262.598693
Nuclear repulsion energy	162.005325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3214	0.00
2	A_g	2264	2264	0.00
3	A_g	1670	1670	0.00
4	A_g	1338	1338	0.00
5	A_g	1029	1029	0.00
6	A_g	537	537	0.00
7	A_g	257	257	0.00
8	A_u	981	981	55.74
9	A_u	557	557	2.73
10	A_u	127	127	14.79
11	B_g	860	860	0.00
12	B_g	385	385	0.00
13	B_u	3220	3220	4.06
14	B_u	2279	2279	0.48
15	B_u	1310	1310	2.04
16	B_u	1024	1024	7.57
17	B_u	540	540	0.90
18	B_u	137	137	17.65

Atom	x (Å)	y (Å)
C1	-0.336	0.583
C2	0.336	-0.583
C3	0.336	1.840
C4	-0.336	-1.840
N5	0.867	2.875
N6	-0.867	-2.875
H7	-1.420	0.604
H8	1.420	-0.604

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3455	1.4254	2.4232	2.5886	3.4987	1.0841	2.1189
C2	1.3455		2.4232	1.4254	3.4987	2.5886	2.1189	1.0841
C3	1.4254	2.4232		3.7413	1.1632	4.8664	2.1473	2.6735
C4	2.4232	1.4254	3.7413		4.8664	1.1632	2.6735	2.1473
N5	2.5886	3.4987	1.1632	4.8664		6.0060	3.2230	3.5226
N6	3.4987	2.5886	4.8664	1.1632	6.0060		3.5226	3.2230
H7	1.0841	2.1189	2.1473	2.6735	3.2230	3.5226		3.0854
H8	2.1189	1.0841	2.6735	2.1473	3.5226	3.2230	3.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.945	C1	C2	H8	121.044
C1	C3	N5	179.054	C2	C1	C3	121.945
C2	C1	H7	121.044	C2	C4	N6	179.054
C3	C1	H7	117.011	C4	C2	H8	117.011

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B2PLYP/6-311G*

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	-0.152
2	C	-0.152
3	C	0.082
4	C	0.082
5	N	-0.205
6	N	-0.205
7	H	0.275
8	H	0.275

	x	y	z
x	5.753	1.932	0.000
y	1.932	13.546	0.000
z	0.000	0.000	3.510

<r²>	203.475
(<r²>)^1/2	14.264

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)