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	hartrees
Energy at 0K	-221.195304
Energy at 298.15K	-221.196667
HF Energy	-220.789504
Nuclear repulsion energy	120.218997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3301	1.00
2	A₁	2325	2325	11.71
3	A₁	1610	1610	2.54
4	A₁	914	914	3.30
5	A₁	573	573	0.50
6	A₁	143	143	5.95
7	A₂	1314	1314	0.00
8	A₂	348	348	0.00
9	B₁	3394	3394	2.72
10	B₁	1010	1010	0.22
11	B₁	329	329	0.70
12	B₂	2324	2324	43.87
13	B₂	1437	1437	6.58
14	B₂	1002	1002	3.48
15	B₂	353	353	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.891
C2	0.000	1.259	0.036
C3	0.000	-1.259	0.036
H4	0.906	0.000	1.548
H5	-0.906	0.000	1.548
N6	0.000	2.263	-0.633
N7	0.000	-2.263	-0.633

	C1	C2	C3	H4	H5	N6	N7
C1		1.5221	1.5221	1.1185	1.1185	2.7286	2.7286
C2	1.5221		2.5181	2.1659	2.1659	1.2066	3.5851
C3	1.5221	2.5181		2.1659	2.1659	3.5851	1.2066
H4	1.1185	2.1659	2.1659		1.8111	3.2708	3.2708
H5	1.1185	2.1659	2.1659	1.8111		3.2708	3.2708
N6	2.7286	1.2066	3.5851	3.2708	3.2708		4.5262
N7	2.7286	3.5851	1.2066	3.2708	3.2708	4.5262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.489	C1	C3	N7	179.489
C2	C1	C3	111.620	C2	C1	H4	109.261
C2	C1	H5	109.261	C3	C1	H4	109.261
C3	C1	H5	109.261	H4	C1	H5	108.108

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: QCISD/STO-3G

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	-0.077
2	C	0.068
3	C	0.068
4	H	0.124
5	H	0.124
6	N	-0.154
7	N	-0.154

<r²>	126.052
(<r²>)^1/2	11.227

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: QCISD/STO-3G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)