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	hartrees
Energy at 0K	-263.042678
Energy at 298.15K	-263.043824
HF Energy	-263.042678
Nuclear repulsion energy	162.817923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3078	0.00
2	A_g	2345	2261	0.00
3	A_g	1678	1619	0.00
4	A_g	1321	1274	0.00
5	A_g	1030	994	0.00
6	A_g	544	525	0.00
7	A_g	259	249	0.00
8	A_u	978	944	53.95
9	A_u	564	544	2.29
10	A_u	126	122	16.18
11	B_g	873	842	0.00
12	B_g	385	372	0.00
13	B_u	3198	3084	7.46
14	B_u	2362	2278	4.56
15	B_u	1289	1243	2.25
16	B_u	1034	997	8.08
17	B_u	547	527	0.79
18	B_u	137	132	18.32

Atom	x (Å)	y (Å)
C1	-0.333	0.581
C2	0.333	-0.581
C3	0.333	1.834
C4	-0.333	-1.834
N5	0.855	2.863
N6	-0.855	-2.863
H7	-1.418	0.607
H8	1.418	-0.607

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3402	1.4184	2.4154	2.5725	3.4840	1.0849	2.1161
C2	1.3402		2.4154	1.4184	3.4840	2.5725	2.1161	1.0849
C3	1.4184	2.4154		3.7277	1.1542	4.8450	2.1375	2.6713
C4	2.4154	1.4184	3.7277		4.8450	1.1542	2.6713	2.1375
N5	2.5725	3.4840	1.1542	4.8450		5.9763	3.2024	3.5156
N6	3.4840	2.5725	4.8450	1.1542	5.9763		3.5156	3.2024
H7	1.0849	2.1161	2.1375	2.6713	3.2024	3.5156		3.0844
H8	2.1161	1.0849	2.6713	2.1375	3.5156	3.2024	3.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.201	C1	C2	H8	121.159
C1	C3	N5	178.911	C2	C1	C3	122.201
C2	C1	H7	121.159	C2	C4	N6	178.911
C3	C1	H7	116.640	C4	C2	H8	116.640

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3PW91/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	-0.186
2	C	-0.186
3	C	0.051
4	C	0.051
5	N	-0.070
6	N	-0.070
7	H	0.206
8	H	0.206

	x	y	z
x	6.125	2.201	0.000
y	2.201	14.841	0.000
z	0.000	0.000	4.144

<r²>	201.910
(<r²>)^1/2	14.209

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)