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	hartrees
Energy at 0K	-221.180565
Energy at 298.15K	-221.181928
HF Energy	-220.776966
Nuclear repulsion energy	119.652144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3393	3016	2.06
2	A₁	2103	1869	20.81
3	A₁	1648	1465	2.58
4	A₁	918	816	2.24
5	A₁	577	513	0.27
6	A₁	141	126	5.51
7	A₂	1347	1197	0.00
8	A₂	344	305	0.00
9	B₁	3497	3108	4.67
10	B₁	1038	922	0.20
11	B₁	324	288	0.25
12	B₂	2110	1876	70.15
13	B₂	1460	1297	5.18
14	B₂	997	886	1.22
15	B₂	353	314	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.896
C2	0.000	1.252	0.042
C3	0.000	-1.252	0.042
H4	0.899	0.000	1.548
H5	-0.899	0.000	1.548
N6	0.000	2.273	-0.641
N7	0.000	-2.273	-0.641

	C1	C2	C3	H4	H5	N6	N7
C1		1.5153	1.5153	1.1113	1.1113	2.7433	2.7433
C2	1.5153		2.5042	2.1554	2.1554	1.2281	3.5903
C3	1.5153	2.5042		2.1554	2.1554	3.5903	1.2281
H4	1.1113	2.1554	2.1554		1.7987	3.2814	3.2814
H5	1.1113	2.1554	2.1554	1.7987		3.2814	3.2814
N6	2.7433	1.2281	3.5903	3.2814	3.2814		4.5452
N7	2.7433	3.5903	1.2281	3.2814	3.2814	4.5452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.525	C1	C3	N7	179.525
C2	C1	C3	111.444	C2	C1	H4	109.322
C2	C1	H5	109.322	C3	C1	H4	109.322
C3	C1	H5	109.322	H4	C1	H5	108.043

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2=FULL/STO-3G

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	-0.085
2	C	0.066
3	C	0.066
4	H	0.126
5	H	0.126
6	N	-0.149
7	N	-0.149

<r²>	126.615
(<r²>)^1/2	11.252

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)