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	hartrees
Energy at 0K	-263.017319
Energy at 298.15K	-263.018467
HF Energy	-263.017319
Nuclear repulsion energy	162.631163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3076	0.00
2	A_g	2340	2253	0.00
3	A_g	1683	1620	0.00
4	A_g	1326	1277	0.00
5	A_g	1032	993	0.00
6	A_g	544	524	0.00
7	A_g	260	250	0.00
8	A_u	976	940	57.13
9	A_u	569	548	3.20
10	A_u	128	123	15.23
11	B_g	864	832	0.00
12	B_g	393	379	0.00
13	B_u	3201	3082	3.48
14	B_u	2357	2269	3.19
15	B_u	1296	1248	2.60
16	B_u	1037	999	8.55
17	B_u	549	529	0.68
18	B_u	138	133	18.05

Atom	x (Å)	y (Å)
C1	-0.333	0.583
C2	0.333	-0.583
C3	0.333	1.836
C4	-0.333	-1.836
N5	0.857	2.866
N6	-0.857	-2.866
H7	-1.419	0.607
H8	1.419	-0.607

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3426	1.4193	2.4186	2.5750	3.4886	1.0858	2.1177
C2	1.3426		2.4186	1.4193	3.4886	2.5750	2.1177	1.0858
C3	1.4193	2.4186		3.7316	1.1558	4.8504	2.1400	2.6731
C4	2.4186	1.4193	3.7316		4.8504	1.1558	2.6731	2.1400
N5	2.5750	3.4886	1.1558	4.8504		5.9832	3.2066	3.5185
N6	3.4886	2.5750	4.8504	1.1558	5.9832		3.5185	3.2066
H7	1.0858	2.1177	2.1400	2.6731	3.2066	3.5185		3.0863
H8	2.1177	1.0858	2.6731	2.1400	3.5185	3.2066	3.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.233	C1	C2	H8	121.037
C1	C3	N5	178.917	C2	C1	C3	122.233
C2	C1	H7	121.037	C2	C4	N6	178.917
C3	C1	H7	116.729	C4	C2	H8	116.729

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: B3PW91/6-311G*

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	-0.161
2	C	-0.161
3	C	0.125
4	C	0.125
5	N	-0.245
6	N	-0.245
7	H	0.281
8	H	0.281

	x	y	z
x	5.797	2.078	0.000
y	2.078	14.206	0.000
z	0.000	0.000	3.532

<r²>	202.078
(<r²>)^1/2	14.215

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)