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	hartrees
Energy at 0K	-261.375478
Energy at 298.15K	-261.376903
HF Energy	-261.375478
Nuclear repulsion energy	163.090263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3393	3064	0.00
2	A_g	2557	2309	0.00
3	A_g	1859	1679	0.00
4	A_g	1471	1328	0.00
5	A_g	1115	1007	0.00
6	A_g	586	529	0.00
7	A_g	286	258	0.00
8	A_u	1120	1011	78.35
9	A_u	618	558	0.66
10	A_u	141	127	18.06
11	B_g	1036	935	0.00
12	B_g	414	374	0.00
13	B_u	3396	3067	7.42
14	B_u	2564	2315	30.46
15	B_u	1447	1306	1.74
16	B_u	1088	982	22.61
17	B_u	596	539	1.86
18	B_u	153	138	20.73

Atom	x (Å)	y (Å)
C1	-0.332	0.575
C2	0.332	-0.575
C3	0.332	1.840
C4	-0.332	-1.840
N5	0.853	2.862
N6	-0.853	-2.862
H7	-1.404	0.602
H8	1.404	-0.602

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3288	1.4287	2.4159	2.5755	3.4770	1.0722	2.0978
C2	1.3288		2.4159	1.4287	3.4770	2.5755	2.0978	1.0722
C3	1.4287	2.4159		3.7403	1.1469	4.8497	2.1322	2.6676
C4	2.4159	1.4287	3.7403		4.8497	1.1469	2.6676	2.1322
N5	2.5755	3.4770	1.1469	4.8497		5.9733	3.1936	3.5084
N6	3.4770	2.5755	4.8497	1.1469	5.9733		3.5084	3.1936
H7	1.0722	2.0978	2.1322	2.6676	3.1936	3.5084		3.0554
H8	2.0978	1.0722	2.6676	2.1322	3.5084	3.1936	3.0554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.317	C1	C2	H8	121.423
C1	C3	N5	179.295	C2	C1	C3	122.317
C2	C1	H7	121.423	C2	C4	N6	179.295
C3	C1	H7	116.260	C4	C2	H8	116.260

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/6-31G

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	-0.047
2	C	-0.047
3	C	0.036
4	C	0.036
5	N	-0.267
6	N	-0.267
7	H	0.278
8	H	0.278

	x	y	z
x	5.065	1.550	0.000
y	1.550	12.899	0.000
z	0.000	0.000	2.655

<r²>	202.677
(<r²>)^1/2	14.236

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)