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	hartrees
Energy at 0K	-263.025277
Energy at 298.15K	-263.026402
HF Energy	-263.025277
Nuclear repulsion energy	162.116879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3090	0.00
2	A_g	2352	2254	0.00
3	A_g	1696	1625	0.00
4	A_g	1315	1260	0.00
5	A_g	1033	990	0.00
6	A_g	541	518	0.00
7	A_g	254	244	0.00
8	A_u	976	935	48.57
9	A_u	556	533	2.38
10	A_u	127	121	16.79
11	B_g	868	832	0.00
12	B_g	379	363	0.00
13	B_u	3230	3095	8.55
14	B_u	2368	2269	5.87
15	B_u	1279	1226	1.80
16	B_u	1043	1000	8.62
17	B_u	539	517	0.78
18	B_u	135	130	19.67

Atom	x (Å)	y (Å)
C1	-0.336	0.583
C2	0.336	-0.583
C3	0.336	1.839
C4	-0.336	-1.839
N5	0.859	2.875
N6	-0.859	-2.875
H7	-1.425	0.608
H8	1.425	-0.608

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3448	1.4243	2.4217	2.5851	3.4973	1.0893	2.1249
C2	1.3448		2.4217	1.4243	3.4973	2.5851	2.1249	1.0893
C3	1.4243	2.4217		3.7387	1.1609	4.8632	2.1481	2.6781
C4	2.4217	1.4243	3.7387		4.8632	1.1609	2.6781	2.1481
N5	2.5851	3.4973	1.1609	4.8632		6.0016	3.2182	3.5285
N6	3.4973	2.5851	4.8632	1.1609	6.0016		3.5285	3.2182
H7	1.0893	2.1249	2.1481	2.6781	3.2182	3.5285		3.0976
H8	2.1249	1.0893	2.6781	2.1481	3.5285	3.2182	3.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.953	C1	C2	H8	121.255
C1	C3	N5	178.697	C2	C1	C3	121.953
C2	C1	H7	121.255	C2	C4	N6	178.697
C3	C1	H7	116.792	C4	C2	H8	116.792

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: mPW1PW91/aug-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	1.261
2	C	1.261
3	C	-0.566
4	C	-0.566
5	N	-0.200
6	N	-0.200
7	H	-0.494
8	H	-0.494

	x	y	z
x	6.884	2.058	0.000
y	2.058	15.406	0.000
z	0.000	0.000	5.227

<r²>	203.424
(<r²>)^1/2	14.263

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)