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	hartrees
Energy at 0K	-224.851347
Energy at 298.15K	-224.852912
Nuclear repulsion energy	122.779968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2944	0.11
2	A₁	2235	2218	0.06
3	A₁	1458	1447	17.50
4	A₁	865	858	6.17
5	A₁	562	558	0.01
6	A₁	142	141	7.92
7	A₂	1240	1230	0.00
8	A₂	355	353	0.00
9	B₁	2999	2977	0.20
10	B₁	947	940	0.37
11	B₁	327	325	0.12
12	B₂	2227	2210	0.58
13	B₂	1336	1325	0.85
14	B₂	956	949	7.23
15	B₂	347	345	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.842
C2	0.000	1.236	0.030
C3	0.000	-1.236	0.030
H4	0.886	0.000	1.504
H5	-0.886	0.000	1.504
N6	0.000	2.237	-0.601
N7	0.000	-2.237	-0.601

	C1	C2	C3	H4	H5	N6	N7
C1		1.4792	1.4792	1.1066	1.1066	2.6622	2.6622
C2	1.4792		2.4730	2.1186	2.1186	1.1831	3.5305
C3	1.4792	2.4730		2.1186	2.1186	3.5305	1.1831
H4	1.1066	2.1186	2.1186		1.7728	3.1976	3.1976
H5	1.1066	2.1186	2.1186	1.7728		3.1976	3.1976
N6	2.6622	1.1831	3.5305	3.1976	3.1976		4.4741
N7	2.6622	3.5305	1.1831	3.1976	3.1976	4.4741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.963	C1	C3	N7	178.963
C2	C1	C3	113.423	C2	C1	H4	109.184
C2	C1	H5	109.184	C3	C1	H4	109.184
C3	C1	H5	109.184	H4	C1	H5	106.448

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	-0.316
2	C	0.147
3	C	0.147
4	H	0.229
5	H	0.229
6	N	-0.218
7	N	-0.218

	x	y	z	Total
	0.000	0.000	3.673	3.673
CHELPG
AIM
ESP

<r²>	123.133
(<r²>)^1/2	11.097

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)