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	hartrees
Energy at 0K	-263.072915
Energy at 298.15K	-263.074033
HF Energy	-263.072915
Nuclear repulsion energy	161.859909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3075	0.00
2	A_g	2340	2248	0.00
3	A_g	1677	1612	0.00
4	A_g	1325	1273	0.00
5	A_g	1031	990	0.00
6	A_g	538	517	0.00
7	A_g	257	247	0.00
8	A_u	980	942	44.54
9	A_u	566	543	4.15
10	A_u	128	123	16.27
11	B_g	864	830	0.00
12	B_g	391	375	0.00
13	B_u	3206	3081	4.78
14	B_u	2357	2264	2.93
15	B_u	1294	1243	1.73
16	B_u	1033	993	8.40
17	B_u	538	517	0.72
18	B_u	137	131	18.03

Atom	x (Å)	y (Å)
C1	-0.335	0.585
C2	0.335	-0.585
C3	0.335	1.843
C4	-0.335	-1.843
N5	0.861	2.881
N6	-0.861	-2.881
H7	-1.421	0.608
H8	1.421	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3477	1.4255	2.4278	2.5890	3.5053	1.0862	2.1227
C2	1.3477		2.4278	1.4255	3.5053	2.5890	2.1227	1.0862
C3	1.4255	2.4278		3.7465	1.1636	4.8730	2.1464	2.6812
C4	2.4278	1.4255	3.7465		4.8730	1.1636	2.6812	2.1464
N5	2.5890	3.5053	1.1636	4.8730		6.0137	3.2205	3.5338
N6	3.5053	2.5890	4.8730	1.1636	6.0137		3.5338	3.2205
H7	1.0862	2.1227	2.1464	2.6812	3.2205	3.5338		3.0911
H8	2.1227	1.0862	2.6812	2.1464	3.5338	3.2205	3.0911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.177	C1	C2	H8	121.044
C1	C3	N5	178.867	C2	C1	C3	122.177
C2	C1	H7	121.044	C2	C4	N6	178.867
C3	C1	H7	116.779	C4	C2	H8	116.779

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYPultrafine/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	-0.051
2	C	-0.051
3	C	0.323
4	C	0.323
5	N	-0.447
6	N	-0.447
7	H	0.175
8	H	0.175

	x	y	z
x	5.547	2.105	0.000
y	2.105	14.016	0.000
z	0.000	0.000	3.052

<r²>	203.504
(<r²>)^1/2	14.265

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)