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	hartrees
Energy at 0K	-222.817826
Energy at 298.15K	-222.819841
Nuclear repulsion energy	124.659817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	2929	0.21
2	A₁	2452	2284	0.06
3	A₁	1569	1462	19.17
4	A₁	930	866	9.20
5	A₁	635	592	0.36
6	A₁	176	164	8.18
7	A₂	1369	1275	0.00
8	A₂	452	421	0.00
9	B₁	3181	2964	1.89
10	B₁	1030	960	0.16
11	B₁	415	387	0.12
12	B₂	2445	2278	0.21
13	B₂	1450	1350	0.08
14	B₂	1008	939	14.65
15	B₂	450	419	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.853
C2	0.000	1.220	0.030
C3	0.000	-1.220	0.030
H4	0.884	0.000	1.496
H5	-0.884	0.000	1.496
N6	0.000	2.186	-0.605
N7	0.000	-2.186	-0.605

	C1	C2	C3	H4	H5	N6	N7
C1		1.4715	1.4715	1.0935	1.0935	2.6278	2.6278
C2	1.4715		2.4390	2.1024	2.1024	1.1564	3.4643
C3	1.4715	2.4390		2.1024	2.1024	3.4643	1.1564
H4	1.0935	2.1024	2.1024		1.7684	3.1586	3.1586
H5	1.0935	2.1024	2.1024	1.7684		3.1586	3.1586
N6	2.6278	1.1564	3.4643	3.1586	3.1586		4.3724
N7	2.6278	3.4643	1.1564	3.1586	3.1586	4.3724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.255	C1	C3	N7	179.255
C2	C1	C3	111.947	C2	C1	H4	109.221
C2	C1	H5	109.221	C3	C1	H4	109.221
C3	C1	H5	109.221	H4	C1	H5	107.922

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CID/3-21G

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	-0.479
2	C	0.372
3	C	0.372
4	H	0.336
5	H	0.336
6	N	-0.468
7	N	-0.468

<r²>	120.607
(<r²>)^1/2	10.982

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CID/3-21G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)