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	hartrees
Energy at 0K	-224.468346
Energy at 298.15K	-224.470053
HF Energy	-223.660797
Nuclear repulsion energy	124.758294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	2959	0.56
2	A₁	2403	2276	0.01
3	A₁	1483	1405	10.54
4	A₁	915	867	5.31
5	A₁	589	558	0.90
6	A₁	149	141	11.53
7	A₂	1270	1203	0.00
8	A₂	376	357	0.00
9	B₁	3173	3005	3.17
10	B₁	961	910	0.42
11	B₁	347	329	1.27
12	B₂	2402	2276	0.10
13	B₂	1375	1303	4.26
14	B₂	1008	955	7.07
15	B₂	376	356	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.844
C2	0.000	1.220	0.025
C3	0.000	-1.220	0.025
H4	0.882	0.000	1.488
H5	-0.882	0.000	1.488
N6	0.000	2.194	-0.595
N7	0.000	-2.194	-0.595

	C1	C2	C3	H4	H5	N6	N7
C1		1.4692	1.4692	1.0923	1.0923	2.6239	2.6239
C2	1.4692		2.4395	2.0993	2.0993	1.1549	3.4697
C3	1.4692	2.4395		2.0993	2.0993	3.4697	1.1549
H4	1.0923	2.0993	2.0993		1.7642	3.1515	3.1515
H5	1.0923	2.0993	2.0993	1.7642		3.1515	3.1515
N6	2.6239	1.1549	3.4697	3.1515	3.1515		4.3881
N7	2.6239	3.4697	1.1549	3.1515	3.1515	4.3881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.599	C1	C3	N7	178.599
C2	C1	C3	112.247	C2	C1	H4	109.195
C2	C1	H5	109.195	C3	C1	H4	109.195
C3	C1	H5	109.195	H4	C1	H5	107.706

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CCD/6-31G(2df,p)

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	-0.429
2	C	0.185
3	C	0.185
4	H	0.243
5	H	0.243
6	N	-0.214
7	N	-0.214

<r²>	120.517
(<r²>)^1/2	10.978

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)