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	hartrees
Energy at 0K	-261.551367
Energy at 298.15K	-261.552791
HF Energy	-261.551367
Nuclear repulsion energy	163.834034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3382	3059	0.00
2	A_g	2597	2349	0.00
3	A_g	1848	1671	0.00
4	A_g	1440	1302	0.00
5	A_g	1094	990	0.00
6	A_g	581	525	0.00
7	A_g	287	260	0.00
8	A_u	1089	985	62.55
9	A_u	622	563	4.08
10	A_u	141	128	18.82
11	B_g	969	877	0.00
12	B_g	433	392	0.00
13	B_u	3385	3061	4.35
14	B_u	2603	2354	23.12
15	B_u	1405	1271	1.78
16	B_u	1063	961	15.81
17	B_u	599	542	1.20
18	B_u	152	137	22.85

Atom	x (Å)	y (Å)
C1	-0.336	0.569
C2	0.336	-0.569
C3	0.336	1.840
C4	-0.336	-1.840
N5	0.849	2.846
N6	-0.849	-2.846
H7	-1.409	0.595
H8	1.409	-0.595

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3215	1.4380	2.4089	2.5674	3.4534	1.0734	2.0978
C2	1.3215		2.4089	1.4380	3.4534	2.5674	2.0978	1.0734
C3	1.4380	2.4089		3.7409	1.1295	4.8338	2.1440	2.6608
C4	2.4089	1.4380	3.7409		4.8338	1.1295	2.6608	2.1440
N5	2.5674	3.4534	1.1295	4.8338		5.9404	3.1890	3.4863
N6	3.4534	2.5674	4.8338	1.1295	5.9404		3.4863	3.1890
H7	1.0734	2.0978	2.1440	2.6608	3.1890	3.4863		3.0593
H8	2.0978	1.0734	2.6608	2.1440	3.4863	3.1890	3.0593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.541	C1	C2	H8	121.972
C1	C3	N5	179.146	C2	C1	C3	121.541
C2	C1	H7	121.972	C2	C4	N6	179.146
C3	C1	H7	116.486	C4	C2	H8	116.486

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/6-311G*

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	-0.144
2	C	-0.144
3	C	0.152
4	C	0.152
5	N	-0.303
6	N	-0.303
7	H	0.295
8	H	0.295

	x	y	z
x	5.460	1.416	0.000
y	1.416	12.647	0.000
z	0.000	0.000	3.440

<r²>	200.936
(<r²>)^1/2	14.175

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)