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	hartrees
Energy at 0K	-261.290462
Energy at 298.15K	-261.291845
HF Energy	-261.084347
Nuclear repulsion energy	161.514133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3213	0.00
2	A_g	2251	2251	0.00
3	A_g	1667	1667	0.00
4	A_g	1374	1374	0.00
5	A_g	1033	1033	0.00
6	A_g	558	558	0.00
7	A_g	295	295	0.00
8	A_u	1005	1005	65.91
9	A_u	643	643	0.61
10	A_u	139	139	11.11
11	B_g	918	918	0.00
12	B_g	456	456	0.00
13	B_u	3222	3222	4.54
14	B_u	2267	2267	2.86
15	B_u	1358	1358	3.08
16	B_u	1017	1017	6.88
17	B_u	587	587	1.93
18	B_u	152	152	13.73

Atom	x (Å)	y (Å)
C1	-0.334	0.585
C2	0.334	-0.585
C3	0.334	1.841
C4	-0.334	-1.841
N5	0.873	2.885
N6	-0.873	-2.885
H7	-1.418	0.605
H8	1.418	-0.605

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3472	1.4225	2.4266	2.5968	3.5114	1.0843	2.1174
C2	1.3472		2.4266	1.4225	3.5114	2.5968	2.1174	1.0843
C3	1.4225	2.4266		3.7429	1.1743	4.8776	2.1440	2.6757
C4	2.4266	1.4225	3.7429		4.8776	1.1743	2.6757	2.1440
N5	2.5968	3.5114	1.1743	4.8776		6.0275	3.2318	3.5316
N6	3.5114	2.5968	4.8776	1.1743	6.0275		3.5316	3.2318
H7	1.0843	2.1174	2.1440	2.6757	3.2318	3.5316		3.0827
H8	2.1174	1.0843	2.6757	2.1440	3.5316	3.2318	3.0827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.334	C1	C2	H8	120.729
C1	C3	N5	179.366	C2	C1	C3	122.334
C2	C1	H7	120.729	C2	C4	N6	179.366
C3	C1	H7	116.937	C4	C2	H8	116.937

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B2PLYP/3-21G*

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	-0.127
2	C	-0.127
3	C	0.286
4	C	0.286
5	N	-0.431
6	N	-0.431
7	H	0.273
8	H	0.273

	x	y	z
x	4.907	1.751	0.000
y	1.751	12.093	0.000
z	0.000	0.000	2.343

<r²>	204.141
(<r²>)^1/2	14.288

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)