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	hartrees
Energy at 0K	-43.527043
Energy at 298.15K	-43.528054
HF Energy	-43.527043
Nuclear repulsion energy	77.952451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3096	0.00
2	A_g	2320	2241	0.00
3	A_g	1668	1611	0.00
4	A_g	1303	1258	0.00
5	A_g	1017	982	0.00
6	A_g	524	506	0.00
7	A_g	245	237	0.00
8	A_u	991	957	67.39
9	A_u	543	525	0.76
10	A_u	123	119	13.68
11	B_g	864	835	0.00
12	B_g	378	365	0.00
13	B_u	3208	3098	4.63
14	B_u	2336	2256	11.28
15	B_u	1263	1220	1.04
16	B_u	1021	986	12.61
17	B_u	519	501	1.90
18	B_u	132	127	16.18

Atom	x (Å)	y (Å)
C1	-0.345	0.592
C2	0.345	-0.592
C3	0.345	1.867
C4	-0.345	-1.867
N5	0.889	2.916
N6	-0.889	-2.916
H7	-1.439	0.616
H8	1.439	-0.616

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3706	1.4502	2.4586	2.6317	3.5497	1.0934	2.1545
C2	1.3706		2.4586	1.4502	3.5497	2.6317	2.1545	1.0934
C3	1.4502	2.4586		3.7971	1.1817	4.9396	2.1788	2.7129
C4	2.4586	1.4502	3.7971		4.9396	1.1817	2.7129	2.1788
N5	2.6317	3.5497	1.1817	4.9396		6.0971	3.2722	3.5746
N6	3.5497	2.6317	4.9396	1.1817	6.0971		3.5746	3.2722
H7	1.0934	2.1545	2.1788	2.7129	3.2722	3.5746		3.1299
H8	2.1545	1.0934	2.7129	2.1788	3.5746	3.2722	3.1299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.271	C1	C2	H8	121.546
C1	C3	N5	178.931	C2	C1	C3	121.271
C2	C1	H7	121.546	C2	C4	N6	178.931
C3	C1	H7	117.183	C4	C2	H8	117.183

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3LYP/CEP-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	-0.187
2	C	-0.187
3	C	-0.546
4	C	-0.546
5	N	0.399
6	N	0.399
7	H	0.334
8	H	0.334

	x	y	z
x	5.924	2.183	0.000
y	2.183	15.020	0.000
z	0.000	0.000	3.660

<r²>	155.327
(<r²>)^1/2	12.463

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)