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	hartrees
Energy at 0K	-262.988050
Energy at 298.15K	-262.989094
HF Energy	-262.988050
Nuclear repulsion energy	162.083511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3127	3083	0.00
2	A_g	2239	2208	0.00
3	A_g	1613	1591	0.00
4	A_g	1293	1275	0.00
5	A_g	1006	992	0.00
6	A_g	530	523	0.00
7	A_g	248	245	0.00
8	A_u	948	935	45.47
9	A_u	543	535	2.22
10	A_u	121	120	15.30
11	B_g	841	829	0.00
12	B_g	372	366	0.00
13	B_u	3135	3091	3.45
14	B_u	2260	2228	1.00
15	B_u	1265	1247	1.56
16	B_u	1013	998	5.78
17	B_u	531	523	0.74
18	B_u	133	131	17.40

Atom	x (Å)	y (Å)
C1	-0.333	0.587
C2	0.333	-0.587
C3	0.333	1.839
C4	-0.333	-1.839
N5	0.858	2.877
N6	-0.858	-2.877
H7	-1.420	0.611
H8	1.420	-0.611

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3501	1.4181	2.4264	2.5815	3.5042	1.0869	2.1230
C2	1.3501		2.4264	1.4181	3.5042	2.5815	2.1230	1.0869
C3	1.4181	2.4264		3.7382	1.1635	4.8648	2.1403	2.6801
C4	2.4264	1.4181	3.7382		4.8648	1.1635	2.6801	2.1403
N5	2.5815	3.5042	1.1635	4.8648		6.0054	3.2134	3.5332
N6	3.5042	2.5815	4.8648	1.1635	6.0054		3.5332	3.2134
H7	1.0869	2.1230	2.1403	2.6801	3.2134	3.5332		3.0909
H8	2.1230	1.0869	2.6801	2.1403	3.5332	3.2134	3.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.990	C1	C2	H8	121.657
C1	C3	N5	178.952	C2	C1	C3	121.990
C2	C1	H7	121.657	C2	C4	N6	178.952
C3	C1	H7	116.353	C4	C2	H8	116.353

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B97D3/cc-pVTZ

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	-0.054
2	C	-0.054
3	C	-0.047
4	C	-0.047
5	N	-0.048
6	N	-0.048
7	H	0.150
8	H	0.150

	x	y	z
x	6.493	2.280	0.000
y	2.280	15.496	0.000
z	0.000	0.000	4.348

<r²>	203.241
(<r²>)^1/2	14.256

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)