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	hartrees
Energy at 0K	-263.013501
Energy at 298.15K	-263.014647
HF Energy	-263.013501
Nuclear repulsion energy	160.186496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	3090	0.00
2	A_g	2254	2167	0.00
3	A_g	1667	1603	0.00
4	A_g	1329	1278	0.00
5	A_g	1025	985	0.00
6	A_g	536	515	0.00
7	A_g	262	252	0.00
8	A_u	1003	964	73.63
9	A_u	565	543	0.04
10	A_u	130	125	13.33
11	B_g	911	876	0.00
12	B_g	394	379	0.00
13	B_u	3221	3096	5.20
14	B_u	2272	2184	6.23
15	B_u	1311	1260	4.62
16	B_u	1028	989	12.04
17	B_u	544	523	2.95
18	B_u	140	134	15.33

Atom	x (Å)	y (Å)
C1	-0.335	0.592
C2	0.335	-0.592
C3	0.335	1.858
C4	-0.335	-1.858
N5	0.859	2.919
N6	-0.859	-2.919
H7	-1.423	0.616
H8	1.423	-0.616

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3603	1.4329	2.4502	2.6161	3.5502	1.0877	2.1326
C2	1.3603		2.4502	1.4329	3.5502	2.6161	2.1326	1.0877
C3	1.4329	2.4502		3.7766	1.1835	4.9248	2.1525	2.7026
C4	2.4502	1.4329	3.7766		4.9248	1.1835	2.7026	2.1525
N5	2.6161	3.5502	1.1835	4.9248		6.0865	3.2424	3.5798
N6	3.5502	2.6161	4.9248	1.1835	6.0865		3.5798	3.2424
H7	1.0877	2.1326	2.1525	2.7026	3.2424	3.5798		3.1003
H8	2.1326	1.0877	2.7026	2.1525	3.5798	3.2424	3.1003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.594	C1	C2	H8	120.781
C1	C3	N5	178.402	C2	C1	C3	122.594
C2	C1	H7	120.781	C2	C4	N6	178.402
C3	C1	H7	116.626	C4	C2	H8	116.626

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/SDD

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	-0.138
2	C	-0.138
3	C	-0.152
4	C	-0.152
5	N	0.019
6	N	0.019
7	H	0.271
8	H	0.271

	x	y	z
x	5.534	2.158	0.000
y	2.158	14.629	0.000
z	0.000	0.000	3.161

<r²>	208.176
(<r²>)^1/2	14.428

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)