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	hartrees
Energy at 0K	-262.836115
Energy at 298.15K	-262.837198
HF Energy	-262.557289
Nuclear repulsion energy	161.055219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3085	0.00
2	A_g	2262	2166	0.00
3	A_g	1672	1601	0.00
4	A_g	1312	1256	0.00
5	A_g	1025	982	0.00
6	A_g	532	510	0.00
7	A_g	252	241	0.00
8	A_u	979	938	43.95
9	A_u	549	526	1.93
10	A_u	126	121	13.73
11	B_g	851	815	0.00
12	B_g	380	364	0.00
13	B_u	3226	3090	6.84
14	B_u	2277	2181	0.63
15	B_u	1273	1220	1.36
16	B_u	1028	985	8.29
17	B_u	527	505	1.09
18	B_u	135	129	15.81

Atom	x (Å)	y (Å)
C1	-0.338	0.586
C2	0.338	-0.586
C3	0.338	1.848
C4	-0.338	-1.848
N5	0.873	2.892
N6	-0.873	-2.892
H7	-1.430	0.606
H8	1.430	-0.606

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3519	1.4317	2.4337	2.6044	3.5181	1.0922	2.1313
C2	1.3519		2.4337	1.4317	3.5181	2.6044	2.1313	1.0922
C3	1.4317	2.4337		3.7573	1.1728	4.8918	2.1603	2.6858
C4	2.4337	1.4317	3.7573		4.8918	1.1728	2.6858	2.1603
N5	2.6044	3.5181	1.1728	4.8918		6.0409	3.2446	3.5412
N6	3.5181	2.6044	4.8918	1.1728	6.0409		3.5412	3.2446
H7	1.0922	2.1313	2.1603	2.6858	3.2446	3.5412		3.1054
H8	2.1313	1.0922	2.6858	2.1603	3.5412	3.2446	3.1054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.891	C1	C2	H8	121.023
C1	C3	N5	179.024	C2	C1	C3	121.891
C2	C1	H7	121.023	C2	C4	N6	179.024
C3	C1	H7	117.086	C4	C2	H8	117.086

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B2PLYP/cc-pVDZ

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	0.047
2	C	0.047
3	C	-0.048
4	C	-0.048
5	N	-0.072
6	N	-0.072
7	H	0.074
8	H	0.074

	x	y	z
x	5.731	1.856	0.000
y	1.856	13.351	0.000
z	0.000	0.000	3.322

<r²>	205.096
(<r²>)^1/2	14.321

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)