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	hartrees
Energy at 0K	-259.639829
Energy at 298.15K	-259.640638
HF Energy	-259.639829
Nuclear repulsion energy	159.078087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3478	3071	0.00
2	A_g	2383	2104	0.00
3	A_g	1782	1574	0.00
4	A_g	1378	1217	0.00
5	A_g	1054	930	0.00
6	A_g	549	485	0.00
7	A_g	258	228	0.00
8	A_u	1040	918	29.43
9	A_u	563	497	1.94
10	A_u	124	110	9.57
11	B_g	891	787	0.00
12	B_g	375	332	0.00
13	B_u	3470	3064	62.44
14	B_u	2402	2121	71.11
15	B_u	1340	1184	2.32
16	B_u	1050	927	1.50
17	B_u	546	482	0.12
18	B_u	135	119	10.13

Atom	x (Å)	y (Å)
C1	-0.337	0.586
C2	0.337	-0.586
C3	0.337	1.869
C4	-0.337	-1.869
N5	0.885	2.932
N6	-0.885	-2.932
H7	-1.437	0.608
H8	1.437	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3530	1.4488	2.4551	2.6447	3.5606	1.0998	2.1388
C2	1.3530		2.4551	1.4488	3.5606	2.6447	2.1388	1.0998
C3	1.4488	2.4551		3.7977	1.1959	4.9536	2.1763	2.7099
C4	2.4551	1.4488	3.7977		4.9536	1.1959	2.7099	2.1763
N5	2.6447	3.5606	1.1959	4.9536		6.1249	3.2848	3.5827
N6	3.5606	2.6447	4.9536	1.1959	6.1249		3.5827	3.2848
H7	1.0998	2.1388	2.1763	2.7099	3.2848	3.5827		3.1204
H8	2.1388	1.0998	2.7099	2.1763	3.5827	3.2848	3.1204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.349	C1	C2	H8	121.035
C1	C3	N5	179.506	C2	C1	C3	122.349
C2	C1	H7	121.035	C2	C4	N6	179.506
C3	C1	H7	116.617	C4	C2	H8	116.617

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B1B95/STO-3G

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	-0.054
2	C	-0.054
3	C	0.073
4	C	0.073
5	N	-0.150
6	N	-0.150
7	H	0.131
8	H	0.131

	x	y	z
x	3.214	1.526	0.000
y	1.526	9.423	0.000
z	0.000	0.000	1.128

<r²>	207.504
(<r²>)^1/2	14.405

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)