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	hartrees
Energy at 0K	-262.816493
Energy at 298.15K	-262.817527
HF Energy	-262.816493
Nuclear repulsion energy	161.554691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	3077	0.00
2	A_g	2236	2213	0.00
3	A_g	1615	1598	0.00
4	A_g	1284	1271	0.00
5	A_g	1006	995	0.00
6	A_g	529	524	0.00
7	A_g	251	248	0.00
8	A_u	934	924	53.26
9	A_u	551	545	2.67
10	A_u	122	121	13.76
11	B_g	825	816	0.00
12	B_g	380	376	0.00
13	B_u	3116	3084	2.44
14	B_u	2258	2234	0.60
15	B_u	1257	1244	2.57
16	B_u	1020	1010	6.66
17	B_u	531	526	0.74
18	B_u	133	132	16.06

Atom	x (Å)	y (Å)
C1	-0.333	0.590
C2	0.333	-0.590
C3	0.333	1.843
C4	-0.333	-1.843
N5	0.862	2.886
N6	-0.862	-2.886
H7	-1.427	0.613
H8	1.427	-0.613

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3558	1.4189	2.4330	2.5882	3.5160	1.0941	2.1327
C2	1.3558		2.4330	1.4189	3.5160	2.5882	2.1327	1.0941
C3	1.4189	2.4330		3.7454	1.1694	4.8773	2.1474	2.6887
C4	2.4330	1.4189	3.7454		4.8773	1.1694	2.6887	2.1474
N5	2.5882	3.5160	1.1694	4.8773		6.0236	3.2257	3.5444
N6	3.5160	2.5882	4.8773	1.1694	6.0236		3.5444	3.2257
H7	1.0941	2.1327	2.1474	2.6887	3.2257	3.5444		3.1069
H8	2.1327	1.0941	2.6887	2.1474	3.5444	3.2257	3.1069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.517	C1	C2	H8	120.667
C1	C3	N5	178.862	C2	C1	C3	122.517
C2	C1	H7	120.667	C2	C4	N6	178.862
C3	C1	H7	116.816	C4	C2	H8	116.816

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.157
2	C	-0.157
3	C	0.096
4	C	0.096
5	N	-0.206
6	N	-0.206
7	H	0.266
8	H	0.266

	x	y	z
x	6.012	2.350	0.000
y	2.350	15.060	0.000
z	0.000	0.000	3.578

<r²>	204.183
(<r²>)^1/2	14.289

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)