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	hartrees
Energy at 0K	-223.741585
Energy at 298.15K	-223.743579
Nuclear repulsion energy	124.551662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2949	0.45
2	A₁	2370	2287	0.01
3	A₁	1506	1453	21.96
4	A₁	912	880	6.16
5	A₁	629	607	0.08
6	A₁	173	167	6.90
7	A₂	1329	1282	0.00
8	A₂	458	442	0.00
9	B₁	3089	2981	2.49
10	B₁	980	946	0.55
11	B₁	418	404	0.56
12	B₂	2364	2281	0.04
13	B₂	1393	1344	0.10
14	B₂	989	954	9.37
15	B₂	453	438	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.847
C2	0.000	1.218	0.033
C3	0.000	-1.218	0.033
H4	0.886	0.000	1.497
H5	-0.886	0.000	1.497
N6	0.000	2.190	-0.605
N7	0.000	-2.190	-0.605

	C1	C2	C3	H4	H5	N6	N7
C1		1.4647	1.4647	1.0987	1.0987	2.6271	2.6271
C2	1.4647		2.4355	2.1001	2.1001	1.1624	3.4664
C3	1.4647	2.4355		2.1001	2.1001	3.4664	1.1624
H4	1.0987	2.1001	2.1001		1.7719	3.1616	3.1616
H5	1.0987	2.1001	2.1001	1.7719		3.1616	3.1616
N6	2.6271	1.1624	3.4664	3.1616	3.1616		4.3790
N7	2.6271	3.4664	1.1624	3.1616	3.1616	4.3790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.521	C1	C3	N7	179.521
C2	C1	C3	112.482	C2	C1	H4	109.187
C2	C1	H5	109.187	C3	C1	H4	109.187
C3	C1	H5	109.187	H4	C1	H5	107.486

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3LYP/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	ESP
1	C	-0.508	-0.699
2	C	0.386	0.514
3	C	0.386	0.514
4	H	0.309	0.263
5	H	0.309	0.261
6	N	-0.441	-0.426
7	N	-0.441	-0.426

	x	y	z	Total
	0.000	0.000	3.576	3.576
CHELPG
AIM
ESP	0.004	0.000	3.597	3.597

<r²>	119.735
(<r²>)^1/2	10.942

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)