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	hartrees
Energy at 0K	-263.059801
Energy at 298.15K	-263.060939
HF Energy	-263.059801
Nuclear repulsion energy	163.098110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3079	0.00
2	A_g	2381	2277	0.00
3	A_g	1711	1637	0.00
4	A_g	1324	1267	0.00
5	A_g	1030	985	0.00
6	A_g	544	520	0.00
7	A_g	256	245	0.00
8	A_u	978	936	49.71
9	A_u	561	536	3.02
10	A_u	126	121	17.31
11	B_g	878	840	0.00
12	B_g	379	362	0.00
13	B_u	3223	3083	8.53
14	B_u	2392	2288	6.88
15	B_u	1285	1230	1.99
16	B_u	1023	979	8.59
17	B_u	547	524	0.91
18	B_u	136	130	20.62

Atom	x (Å)	y (Å)
C1	-0.336	0.574
C2	0.336	-0.574
C3	0.336	1.835
C4	-0.336	-1.835
N5	0.858	2.856
N6	-0.858	-2.856
H7	-1.417	0.604
H8	1.417	-0.604

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3309	1.4285	2.4087	2.5752	3.4696	1.0813	2.1125
C2	1.3309		2.4087	1.4285	3.4696	2.5752	2.1125	1.0813
C3	1.4285	2.4087		3.7301	1.1468	4.8400	2.1422	2.6673
C4	2.4087	1.4285	3.7301		4.8400	1.1468	2.6673	2.1422
N5	2.5752	3.4696	1.1468	4.8400		5.9638	3.2009	3.5049
N6	3.4696	2.5752	4.8400	1.1468	5.9638		3.5049	3.2009
H7	1.0813	2.1125	2.1422	2.6673	3.2009	3.5049		3.0810
H8	2.1125	1.0813	2.6673	2.1422	3.5049	3.2009	3.0810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.560	C1	C2	H8	121.927
C1	C3	N5	178.949	C2	C1	C3	121.560
C2	C1	H7	121.927	C2	C4	N6	178.949
C3	C1	H7	116.512	C4	C2	H8	116.512

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: wB97X-D/aug-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	-0.018
2	C	-0.018
3	C	0.403
4	C	0.403
5	N	-0.647
6	N	-0.647
7	H	0.261
8	H	0.261

	x	y	z
x	6.866	1.829	0.000
y	1.829	14.691	0.000
z	0.000	0.000	5.293

<r²>	201.401
(<r²>)^1/2	14.192

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)