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	hartrees
Energy at 0K	-224.965261
Energy at 298.15K	-224.966987
Nuclear repulsion energy	125.362526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2942	0.21
2	A₁	2413	2303	0.66
3	A₁	1461	1395	16.51
4	A₁	920	878	4.80
5	A₁	597	570	0.40
6	A₁	149	143	10.52
7	A₂	1268	1210	0.00
8	A₂	385	367	0.00
9	B₁	3124	2981	2.05
10	B₁	944	901	0.77
11	B₁	349	333	0.14
12	B₂	2409	2299	2.23
13	B₂	1363	1301	2.25
14	B₂	1010	964	6.94
15	B₂	385	368	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.830
C2	0.000	1.216	0.024
C3	0.000	-1.216	0.024
H4	0.879	0.000	1.481
H5	-0.879	0.000	1.481
N6	0.000	2.188	-0.588
N7	0.000	-2.188	-0.588

	C1	C2	C3	H4	H5	N6	N7
C1		1.4589	1.4589	1.0936	1.0936	2.6077	2.6077
C2	1.4589		2.4320	2.0912	2.0912	1.1490	3.4587
C3	1.4589	2.4320		2.0912	2.0912	3.4587	1.1490
H4	1.0936	2.0912	2.0912		1.7583	3.1372	3.1372
H5	1.0936	2.0912	2.0912	1.7583		3.1372	3.1372
N6	2.6077	1.1490	3.4587	3.1372	3.1372		4.3760
N7	2.6077	3.4587	1.1490	3.1372	3.1372	4.3760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.686	C1	C3	N7	178.686
C2	C1	C3	112.920	C2	C1	H4	109.185
C2	C1	H5	109.185	C3	C1	H4	109.185
C3	C1	H5	109.185	H4	C1	H5	107.009

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: mPW1PW91/6-311G*

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	-0.510
2	C	0.183
3	C	0.183
4	H	0.322
5	H	0.322
6	N	-0.250
7	N	-0.250

	x	y	z	Total
	0.000	0.000	3.792	3.792
CHELPG
AIM
ESP

<r²>	118.763
(<r²>)^1/2	10.898

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)