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	hartrees
Energy at 0K	-224.989772
Energy at 298.15K	-224.991478
Nuclear repulsion energy	125.517241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2946	1.19
2	A₁	2409	2310	0.68
3	A₁	1442	1383	14.73
4	A₁	915	878	4.30
5	A₁	593	569	0.51
6	A₁	147	141	11.16
7	A₂	1245	1195	0.00
8	A₂	378	362	0.00
9	B₁	3112	2985	4.55
10	B₁	935	897	0.54
11	B₁	342	328	0.47
12	B₂	2404	2306	2.96
13	B₂	1344	1289	3.43
14	B₂	1004	963	4.94
15	B₂	378	363	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.828
C2	0.000	1.215	0.023
C3	0.000	-1.215	0.023
H4	0.880	0.000	1.476
H5	-0.880	0.000	1.476
N6	0.000	2.187	-0.585
N7	0.000	-2.187	-0.585

	C1	C2	C3	H4	H5	N6	N7
C1		1.4580	1.4580	1.0922	1.0922	2.6044	2.6044
C2	1.4580		2.4307	2.0884	2.0884	1.1467	3.4566
C3	1.4580	2.4307		2.0884	2.0884	3.4566	1.1467
H4	1.0922	2.0884	2.0884		1.7596	3.1315	3.1315
H5	1.0922	2.0884	2.0884	1.7596		3.1315	3.1315
N6	2.6044	1.1467	3.4566	3.1315	3.1315		4.3746
N7	2.6044	3.4566	1.1467	3.1315	3.1315	4.3746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.515	C1	C3	N7	178.515
C2	C1	C3	112.936	C2	C1	H4	109.107
C2	C1	H5	109.107	C3	C1	H4	109.107
C3	C1	H5	109.107	H4	C1	H5	107.320

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.088
2	C	-0.072
3	C	-0.072
4	H	0.152
5	H	0.152
6	N	-0.036
7	N	-0.036

	x	y	z	Total
	0.000	0.000	3.809	3.809
CHELPG
AIM
ESP

<r²>	119.346
(<r²>)^1/2	10.925

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)