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	hartrees
Energy at 0K	-263.104385
Energy at 298.15K	-263.105484
HF Energy	-263.104385
Nuclear repulsion energy	161.424808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3103	0.00
2	A_g	2302	2238	0.00
3	A_g	1661	1615	0.00
4	A_g	1307	1271	0.00
5	A_g	1022	994	0.00
6	A_g	537	522	0.00
7	A_g	253	246	0.00
8	A_u	973	946	44.12
9	A_u	557	541	1.83
10	A_u	126	123	13.88
11	B_g	850	827	0.00
12	B_g	384	374	0.00
13	B_u	3197	3109	4.46
14	B_u	2321	2257	2.48
15	B_u	1266	1231	1.19
16	B_u	1033	1005	9.73
17	B_u	532	518	1.05
18	B_u	135	131	15.70

Atom	x (Å)	y (Å)
C1	-0.336	0.587
C2	0.336	-0.587
C3	0.336	1.845
C4	-0.336	-1.845
N5	0.866	2.887
N6	-0.866	-2.887
H7	-1.428	0.612
H8	1.428	-0.612

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3527	1.4257	2.4320	2.5946	3.5140	1.0926	2.1327
C2	1.3527		2.4320	1.4257	3.5140	2.5946	2.1327	1.0926
C3	1.4257	2.4320		3.7503	1.1690	4.8817	2.1521	2.6885
C4	2.4320	1.4257	3.7503		4.8817	1.1690	2.6885	2.1521
N5	2.5946	3.5140	1.1690	4.8817		6.0274	3.2308	3.5432
N6	3.5140	2.5946	4.8817	1.1690	6.0274		3.5432	3.2308
H7	1.0926	2.1327	2.1521	2.6885	3.2308	3.5432		3.1071
H8	2.1327	1.0926	2.6885	2.1521	3.5432	3.2308	3.1071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.138	C1	C2	H8	121.052
C1	C3	N5	178.878	C2	C1	C3	122.138
C2	C1	H7	121.052	C2	C4	N6	178.878
C3	C1	H7	116.810	C4	C2	H8	116.810

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: TPSSh/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	0.044
2	C	0.044
3	C	0.007
4	C	0.007
5	N	-0.129
6	N	-0.129
7	H	0.078
8	H	0.078

	x	y	z
x	5.833	2.091	0.000
y	2.091	14.282	0.000
z	0.000	0.000	3.349

<r²>	204.127
(<r²>)^1/2	14.287

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)