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	hartrees
Energy at 0K	-263.047756
Energy at 298.15K	-263.048916
HF Energy	-263.047756
Nuclear repulsion energy	163.241580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3078	0.00
2	A_g	2375	2273	0.00
3	A_g	1700	1626	0.00
4	A_g	1326	1269	0.00
5	A_g	1034	990	0.00
6	A_g	547	523	0.00
7	A_g	259	248	0.00
8	A_u	986	943	53.45
9	A_u	567	543	2.29
10	A_u	128	122	16.17
11	B_g	879	841	0.00
12	B_g	387	371	0.00
13	B_u	3222	3083	7.97
14	B_u	2391	2288	4.83
15	B_u	1291	1236	2.00
16	B_u	1039	994	8.54
17	B_u	548	524	0.83
18	B_u	137	131	18.40

Atom	x (Å)	y (Å)
C1	-0.333	0.578
C2	0.333	-0.578
C3	0.333	1.830
C4	-0.333	-1.830
N5	0.856	2.854
N6	-0.856	-2.854
H7	-1.414	0.603
H8	1.414	-0.603

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3350	1.4174	2.4081	2.5677	3.4725	1.0816	2.1096
C2	1.3350		2.4081	1.4174	3.4725	2.5677	2.1096	1.0816
C3	1.4174	2.4081		3.7194	1.1504	4.8325	2.1348	2.6625
C4	2.4081	1.4174	3.7194		4.8325	1.1504	2.6625	2.1348
N5	2.5677	3.4725	1.1504	4.8325		5.9598	3.1970	3.5026
N6	3.4725	2.5677	4.8325	1.1504	5.9598		3.5026	3.1970
H7	1.0816	2.1096	2.1348	2.6625	3.1970	3.5026		3.0755
H8	2.1096	1.0816	2.6625	2.1348	3.5026	3.1970	3.0755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.038	C1	C2	H8	121.247
C1	C3	N5	178.989	C2	C1	C3	122.038
C2	C1	H7	121.247	C2	C4	N6	178.989
C3	C1	H7	116.714	C4	C2	H8	116.714

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B1B95/TZVP

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	-0.163
2	C	-0.163
3	C	0.025
4	C	0.025
5	N	-0.068
6	N	-0.068
7	H	0.206
8	H	0.206

	x	y	z
x	6.080	2.127	0.000
y	2.127	14.508	0.000
z	0.000	0.000	4.109

<r²>	200.920
(<r²>)^1/2	14.175

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)