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	hartrees
Energy at 0K	-263.004730
Energy at 298.15K	-263.005866
HF Energy	-263.004730
Nuclear repulsion energy	162.211357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3077	0.00
2	A_g	2365	2251	0.00
3	A_g	1699	1617	0.00
4	A_g	1326	1262	0.00
5	A_g	1038	988	0.00
6	A_g	542	516	0.00
7	A_g	257	245	0.00
8	A_u	981	934	57.78
9	A_u	569	542	2.17
10	A_u	128	122	16.05
11	B_g	872	830	0.00
12	B_g	390	371	0.00
13	B_u	3238	3082	8.38
14	B_u	2381	2266	7.72
15	B_u	1292	1230	2.02
16	B_u	1044	994	9.11
17	B_u	541	515	0.77
18	B_u	137	130	18.91

Atom	x (Å)	y (Å)
C1	-0.335	0.583
C2	0.335	-0.583
C3	0.335	1.838
C4	-0.335	-1.838
N5	0.859	2.874
N6	-0.859	-2.874
H7	-1.420	0.608
H8	1.420	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3444	1.4232	2.4203	2.5840	3.4961	1.0852	2.1212
C2	1.3444		2.4203	1.4232	3.4961	2.5840	2.1212	1.0852
C3	1.4232	2.4203		3.7362	1.1610	4.8608	2.1436	2.6755
C4	2.4203	1.4232	3.7362		4.8608	1.1610	2.6755	2.1436
N5	2.5840	3.4961	1.1610	4.8608		5.9993	3.2140	3.5270
N6	3.4961	2.5840	4.8608	1.1610	5.9993		3.5270	3.2140
H7	1.0852	2.1212	2.1436	2.6755	3.2140	3.5270		3.0898
H8	2.1212	1.0852	2.6755	2.1436	3.5270	3.2140	3.0898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.953	C1	C2	H8	121.266
C1	C3	N5	178.677	C2	C1	C3	121.953
C2	C1	H7	121.266	C2	C4	N6	178.677
C3	C1	H7	116.780	C4	C2	H8	116.780

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: mPW1PW91/6-31+G**

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	0.475
2	C	0.475
3	C	-0.286
4	C	-0.286
5	N	-0.417
6	N	-0.417
7	H	0.228
8	H	0.228

	x	y	z
x	6.268	2.228	0.000
y	2.228	15.191	0.000
z	0.000	0.000	4.354

<r²>	203.285
(<r²>)^1/2	14.258

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)