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	hartrees
Energy at 0K	-262.992907
Energy at 298.15K	-262.994041
HF Energy	-262.992907
Nuclear repulsion energy	162.267824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3073	0.00
2	A_g	2374	2251	0.00
3	A_g	1706	1618	0.00
4	A_g	1338	1269	0.00
5	A_g	1043	989	0.00
6	A_g	544	516	0.00
7	A_g	258	245	0.00
8	A_u	988	937	52.27
9	A_u	572	543	4.38
10	A_u	129	122	16.12
11	B_g	870	825	0.00
12	B_g	394	374	0.00
13	B_u	3246	3078	5.23
14	B_u	2390	2266	4.61
15	B_u	1304	1237	2.35
16	B_u	1049	994	8.34
17	B_u	545	517	0.64
18	B_u	137	130	18.21

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	0.863	2.871
N6	-0.863	-2.871
H7	-1.420	0.606
H8	1.420	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3439	1.4227	2.4193	2.5834	3.4932	1.0853	2.1199
C2	1.3439		2.4193	1.4227	3.4932	2.5834	2.1199	1.0853
C3	1.4227	2.4193		3.7347	1.1608	4.8580	2.1442	2.6731
C4	2.4193	1.4227	3.7347		4.8580	1.1608	2.6731	2.1442
N5	2.5834	3.4932	1.1608	4.8580		5.9956	3.2163	3.5211
N6	3.4932	2.5834	4.8580	1.1608	5.9956		3.5211	3.2163
H7	1.0853	2.1199	2.1442	2.6731	3.2163	3.5211		3.0883
H8	2.1199	1.0853	2.6731	2.1442	3.5211	3.2163	3.0883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.947	C1	C2	H8	121.180
C1	C3	N5	178.937	C2	C1	C3	121.947
C2	C1	H7	121.180	C2	C4	N6	178.937
C3	C1	H7	116.873	C4	C2	H8	116.873

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	-0.141
2	C	-0.141
3	C	0.346
4	C	0.346
5	N	-0.460
6	N	-0.460
7	H	0.255
8	H	0.255

	x	y	z
x	5.494	2.095	0.000
y	2.095	13.857	0.000
z	0.000	0.000	3.044

<r²>	202.373
(<r²>)^1/2	14.226

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)