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	hartrees
Energy at 0K	-224.915927
Energy at 298.15K	-224.917488
HF Energy	-224.915927
Nuclear repulsion energy	123.405096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2970	2946	0.01
2	A₁	2286	2267	0.06
3	A₁	1434	1423	10.78
4	A₁	871	864	4.36
5	A₁	559	555	0.18
6	A₁	141	140	9.12
7	A₂	1220	1210	0.00
8	A₂	360	357	0.00
9	B₁	3002	2978	0.44
10	B₁	925	918	0.71
11	B₁	332	329	0.23
12	B₂	2279	2260	0.35
13	B₂	1315	1304	4.41
14	B₂	951	943	5.09
15	B₂	357	355	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.850
C2	0.000	1.232	0.030
C3	0.000	-1.232	0.030
H4	0.888	0.000	1.505
H5	-0.888	0.000	1.505
N6	0.000	2.212	-0.605
N7	0.000	-2.212	-0.605

	C1	C2	C3	H4	H5	N6	N7
C1		1.4801	1.4801	1.1034	1.1034	2.6475	2.6475
C2	1.4801		2.4636	2.1171	2.1171	1.1675	3.5017
C3	1.4801	2.4636		2.1171	2.1171	3.5017	1.1675
H4	1.1034	2.1171	2.1171		1.7769	3.1829	3.1829
H5	1.1034	2.1171	2.1171	1.7769		3.1829	3.1829
N6	2.6475	1.1675	3.5017	3.1829	3.1829		4.4240
N7	2.6475	3.5017	1.1675	3.1829	3.1829	4.4240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.237	C1	C3	N7	179.237
C2	C1	C3	112.666	C2	C1	H4	109.195
C2	C1	H5	109.195	C3	C1	H4	109.195
C3	C1	H5	109.195	H4	C1	H5	107.248

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: BLYP/6-31G*

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	-0.381
2	C	0.384
3	C	0.384
4	H	0.233
5	H	0.233
6	N	-0.427
7	N	-0.427

	x	y	z	Total
	0.000	0.000	3.615	3.615
CHELPG
AIM
ESP

<r²>	122.217
(<r²>)^1/2	11.055

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)