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	hartrees
Energy at 0K	-262.995898
Energy at 298.15K	-262.997041
HF Energy	-262.995898
Nuclear repulsion energy	162.286276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3078	0.00
2	A_g	2374	2259	0.00
3	A_g	1704	1622	0.00
4	A_g	1328	1264	0.00
5	A_g	1040	990	0.00
6	A_g	544	518	0.00
7	A_g	258	245	0.00
8	A_u	985	938	52.15
9	A_u	572	544	4.18
10	A_u	129	122	16.21
11	B_g	870	828	0.00
12	B_g	393	374	0.00
13	B_u	3239	3082	6.63
14	B_u	2390	2274	4.43
15	B_u	1293	1231	2.33
16	B_u	1047	996	8.49
17	B_u	544	517	0.65
18	B_u	137	130	18.20

Atom	x (Å)	y (Å)
C1	-0.335	0.582
C2	0.335	-0.582
C3	0.335	1.837
C4	-0.335	-1.837
N5	0.862	2.871
N6	-0.862	-2.871
H7	-1.420	0.606
H8	1.420	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3436	1.4224	2.4189	2.5831	3.4931	1.0849	2.1194
C2	1.3436		2.4189	1.4224	3.4931	2.5831	2.1194	1.0849
C3	1.4224	2.4189		3.7341	1.1608	4.8576	2.1436	2.6727
C4	2.4189	1.4224	3.7341		4.8576	1.1608	2.6727	2.1436
N5	2.5831	3.4931	1.1608	4.8576		5.9953	3.2154	3.5212
N6	3.4931	2.5831	4.8576	1.1608	5.9953		3.5212	3.2154
H7	1.0849	2.1194	2.1436	2.6727	3.2154	3.5212		3.0875
H8	2.1194	1.0849	2.6727	2.1436	3.5212	3.2154	3.0875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.951	C1	C2	H8	121.185
C1	C3	N5	178.898	C2	C1	C3	121.951
C2	C1	H7	121.185	C2	C4	N6	178.898
C3	C1	H7	116.864	C4	C2	H8	116.864

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: mPW1PW91/6-31G**

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	-0.085
2	C	-0.085
3	C	0.333
4	C	0.333
5	N	-0.461
6	N	-0.461
7	H	0.213
8	H	0.213

	x	y	z
x	5.519	2.082	0.000
y	2.082	13.873	0.000
z	0.000	0.000	3.065

<r²>	202.339
(<r²>)^1/2	14.225

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)