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	hartrees
Energy at 0K	-223.643695
Energy at 298.15K	-223.645786
HF Energy	-223.643695
Nuclear repulsion energy	124.832294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	2967	2.82
2	A₁	2436	2308	0.01
3	A₁	1518	1437	25.25
4	A₁	934	884	6.55
5	A₁	646	612	0.28
6	A₁	189	179	7.25
7	A₂	1344	1273	0.00
8	A₂	475	450	0.00
9	B₁	3172	3004	6.95
10	B₁	1003	950	0.69
11	B₁	445	421	0.42
12	B₂	2433	2304	0.07
13	B₂	1417	1342	0.85
14	B₂	1011	958	11.85
15	B₂	475	450	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
C2	0.000	1.213	0.034
C3	0.000	-1.213	0.034
H4	0.887	0.000	1.500
H5	-0.887	0.000	1.500
N6	0.000	2.176	-0.610
N7	0.000	-2.176	-0.610

	C1	C2	C3	H4	H5	N6	N7
C1		1.4647	1.4647	1.0968	1.0968	2.6237	2.6237
C2	1.4647		2.4259	2.0993	2.0993	1.1590	3.4499
C3	1.4647	2.4259		2.0993	2.0993	3.4499	1.1590
H4	1.0968	2.0993	2.0993		1.7742	3.1586	3.1586
H5	1.0968	2.0993	2.0993	1.7742		3.1586	3.1586
N6	2.6237	1.1590	3.4499	3.1586	3.1586		4.3524
N7	2.6237	3.4499	1.1590	3.1586	3.1586	4.3524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.698	C1	C3	N7	179.698
C2	C1	C3	111.817	C2	C1	H4	109.245
C2	C1	H5	109.245	C3	C1	H4	109.245
C3	C1	H5	109.245	H4	C1	H5	107.964

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: M06-2X/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	-0.514
2	C	0.349
3	C	0.349
4	H	0.324
5	H	0.324
6	N	-0.417
7	N	-0.417

	x	y	z	Total
	0.000	0.000	3.697	3.697
CHELPG
AIM
ESP

<r²>	119.431
(<r²>)^1/2	10.928

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)