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	hartrees
Energy at 0K	-263.139572
Energy at 298.15K	-263.140735
HF Energy	-263.139572
Nuclear repulsion energy	162.510953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3074	0.00
2	A_g	2331	2254	0.00
3	A_g	1668	1612	0.00
4	A_g	1321	1277	0.00
5	A_g	1026	992	0.00
6	A_g	542	524	0.00
7	A_g	261	253	0.00
8	A_u	981	948	54.35
9	A_u	568	549	2.82
10	A_u	128	124	15.46
11	B_g	874	845	0.00
12	B_g	394	381	0.00
13	B_u	3186	3080	5.31
14	B_u	2348	2270	2.46
15	B_u	1293	1250	2.09
16	B_u	1027	993	8.92
17	B_u	548	529	0.78
18	B_u	139	135	18.03

Atom	x (Å)	y (Å)
C1	-0.333	0.583
C2	0.333	-0.583
C3	0.333	1.840
C4	-0.333	-1.840
N5	0.854	2.871
N6	-0.854	-2.871
H7	-1.417	0.607
H8	1.417	-0.607

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3433	1.4219	2.4228	2.5770	3.4929	1.0844	2.1168
C2	1.3433		2.4228	1.4219	3.4929	2.5770	2.1168	1.0844
C3	1.4219	2.4228		3.7388	1.1553	4.8574	2.1404	2.6764
C4	2.4228	1.4219	3.7388		4.8574	1.1553	2.6764	2.1404
N5	2.5770	3.4929	1.1553	4.8574		5.9899	3.2063	3.5233
N6	3.4929	2.5770	4.8574	1.1553	5.9899		3.5233	3.2063
H7	1.0844	2.1168	2.1404	2.6764	3.2063	3.5233		3.0838
H8	2.1168	1.0844	2.6764	2.1404	3.5233	3.2063	3.0838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.344	C1	C2	H8	121.002
C1	C3	N5	178.879	C2	C1	C3	122.344
C2	C1	H7	121.002	C2	C4	N6	178.879
C3	C1	H7	116.655	C4	C2	H8	116.655

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/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	-0.027
2	C	-0.027
3	C	0.055
4	C	0.055
5	N	-0.201
6	N	-0.201
7	H	0.173
8	H	0.173

	x	y	z
x	5.820	2.020	0.000
y	2.020	14.179	0.000
z	0.000	0.000	3.561

<r²>	202.656
(<r²>)^1/2	14.236

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)