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	hartrees
Energy at 0K	-263.032159
Energy at 298.15K	-263.033344
HF Energy	-263.032159
Nuclear repulsion energy	162.831406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3201	0.00
2	A_g	2400	2400	0.00
3	A_g	1712	1712	0.00
4	A_g	1325	1325	0.00
5	A_g	1031	1031	0.00
6	A_g	547	547	0.00
7	A_g	262	262	0.00
8	A_u	995	995	60.51
9	A_u	572	572	2.80
10	A_u	127	127	15.15
11	B_g	887	887	0.00
12	B_g	395	395	0.00
13	B_u	3205	3205	12.58
14	B_u	2412	2412	3.59
15	B_u	1287	1287	2.46
16	B_u	1026	1026	9.82
17	B_u	554	554	0.82
18	B_u	142	142	18.38

Atom	x (Å)	y (Å)
C1	-0.338	0.576
C2	0.338	-0.576
C3	0.338	1.836
C4	-0.338	-1.836
N5	0.868	2.856
N6	-0.868	-2.856
H7	-1.421	0.598
H8	1.421	-0.598

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3353	1.4300	2.4117	2.5794	3.4722	1.0834	2.1147
C2	1.3353		2.4117	1.4300	3.4722	2.5794	2.1147	1.0834
C3	1.4300	2.4117		3.7335	1.1495	4.8442	2.1510	2.6640
C4	2.4117	1.4300	3.7335		4.8442	1.1495	2.6640	2.1510
N5	2.5794	3.4722	1.1495	4.8442		5.9696	3.2155	3.4976
N6	3.4722	2.5794	4.8442	1.1495	5.9696		3.4976	3.2155
H7	1.0834	2.1147	2.1510	2.6640	3.2155	3.4976		3.0836
H8	2.1147	1.0834	2.6640	2.1510	3.4976	3.2155	3.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.377	C1	C2	H8	121.588
C1	C3	N5	179.274	C2	C1	C3	121.377
C2	C1	H7	121.588	C2	C4	N6	179.274
C3	C1	H7	117.035	C4	C2	H8	117.035

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: M06-2X/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	-0.051
2	C	-0.051
3	C	0.089
4	C	0.089
5	N	-0.242
6	N	-0.242
7	H	0.204
8	H	0.204

	x	y	z
x	5.723	1.833	0.000
y	1.833	13.243	0.000
z	0.000	0.000	3.528

<r²>	201.604
(<r²>)^1/2	14.199

All results from a given calculation for C4H2N2 (Fumaronitrile)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)