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	hartrees
Energy at 0K	-261.526753
Energy at 298.15K	-261.528145
HF Energy	-261.526753
Nuclear repulsion energy	163.134740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3375	3074	0.00
2	A_g	2585	2354	0.00
3	A_g	1843	1678	0.00
4	A_g	1422	1295	0.00
5	A_g	1090	992	0.00
6	A_g	575	524	0.00
7	A_g	281	256	0.00
8	A_u	1076	980	55.56
9	A_u	607	553	4.28
10	A_u	140	127	20.30
11	B_g	959	873	0.00
12	B_g	420	382	0.00
13	B_u	3377	3076	9.89
14	B_u	2591	2359	31.54
15	B_u	1383	1259	1.92
16	B_u	1063	968	15.51
17	B_u	588	536	1.62
18	B_u	149	135	24.47

Atom	x (Å)	y (Å)
C1	-0.338	0.570
C2	0.338	-0.570
C3	0.338	1.845
C4	-0.338	-1.845
N5	0.853	2.858
N6	-0.853	-2.858
H7	-1.417	0.597
H8	1.417	-0.597

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3260	1.4427	2.4150	2.5792	3.4668	1.0789	2.1075
C2	1.3260		2.4150	1.4427	3.4668	2.5792	2.1075	1.0789
C3	1.4427	2.4150		3.7508	1.1366	4.8512	2.1533	2.6691
C4	2.4150	1.4427	3.7508		4.8512	1.1366	2.6691	2.1533
N5	2.5792	3.4668	1.1366	4.8512		5.9651	3.2038	3.5005
N6	3.4668	2.5792	4.8512	1.1366	5.9651		3.5005	3.2038
H7	1.0789	2.1075	2.1533	2.6691	3.2038	3.5005		3.0746
H8	2.1075	1.0789	2.6691	2.1533	3.5005	3.2038	3.0746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.383	C1	C2	H8	122.071
C1	C3	N5	178.974	C2	C1	C3	121.383
C2	C1	H7	122.071	C2	C4	N6	178.974
C3	C1	H7	116.547	C4	C2	H8	116.547

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: HF/aug-cc-pVDZ

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	1.292
2	C	1.292
3	C	-0.755
4	C	-0.755
5	N	-0.176
6	N	-0.176
7	H	-0.361
8	H	-0.361

	x	y	z
x	6.496	1.426	0.000
y	1.426	13.773	0.000
z	0.000	0.000	5.108

<r²>	202.577
(<r²>)^1/2	14.233

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)