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	hartrees
Energy at 0K	-262.912416
Energy at 298.15K	-262.913581
HF Energy	-262.912416
Nuclear repulsion energy	161.685008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3068	0.00
2	A_g	2326	2202	0.00
3	A_g	1709	1618	0.00
4	A_g	1364	1291	0.00
5	A_g	1051	995	0.00
6	A_g	547	518	0.00
7	A_g	260	246	0.00
8	A_u	1010	956	67.01
9	A_u	571	541	0.83
10	A_u	129	122	14.82
11	B_g	922	873	0.00
12	B_g	381	360	0.00
13	B_u	3248	3075	4.88
14	B_u	2344	2218	7.89
15	B_u	1340	1268	2.96
16	B_u	1056	1000	9.84
17	B_u	543	514	1.91
18	B_u	139	132	16.44

Atom	x (Å)	y (Å)
C1	-0.332	0.587
C2	0.332	-0.587
C3	0.332	1.841
C4	-0.332	-1.841
N5	0.863	2.886
N6	-0.863	-2.886
H7	-1.416	0.610
H8	1.416	-0.610

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3484	1.4192	2.4277	2.5909	3.5127	1.0847	2.1188
C2	1.3484		2.4277	1.4192	3.5127	2.5909	2.1188	1.0847
C3	1.4192	2.4277		3.7414	1.1718	4.8753	2.1384	2.6801
C4	2.4277	1.4192	3.7414		4.8753	1.1718	2.6801	2.1384
N5	2.5909	3.5127	1.1718	4.8753		6.0237	3.2209	3.5391
N6	3.5127	2.5909	4.8753	1.1718	6.0237		3.5391	3.2209
H7	1.0847	2.1188	2.1384	2.6801	3.2209	3.5391		3.0844
H8	2.1188	1.0847	2.6801	2.1384	3.5391	3.2209	3.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.592	C1	C2	H8	120.730
C1	C3	N5	179.033	C2	C1	C3	122.592
C2	C1	H7	120.730	C2	C4	N6	179.033
C3	C1	H7	116.679	C4	C2	H8	116.679

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	-0.070
2	C	-0.070
3	C	0.083
4	C	0.083
5	N	-0.268
6	N	-0.268
7	H	0.255
8	H	0.255

	x	y	z
x	5.319	2.125	0.000
y	2.125	13.921	0.000
z	0.000	0.000	2.758

<r²>	204.162
(<r²>)^1/2	14.289

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)