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	hartrees
Energy at 0K	-224.886659
Energy at 298.15K	-224.888265
HF Energy	-224.886659
Nuclear repulsion energy	124.464050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2990	2947	0.02
2	A₁	2303	2270	0.14
3	A₁	1415	1394	13.17
4	A₁	882	869	4.25
5	A₁	573	565	0.13
6	A₁	141	139	9.35
7	A₂	1220	1203	0.00
8	A₂	361	356	0.00
9	B₁	3026	2983	0.81
10	B₁	912	899	0.35
11	B₁	330	325	0.04
12	B₂	2297	2264	0.85
13	B₂	1308	1289	2.86
14	B₂	965	951	4.52
15	B₂	363	358	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.840
C2	0.000	1.222	0.028
C3	0.000	-1.222	0.028
H4	0.884	0.000	1.493
H5	-0.884	0.000	1.493
N6	0.000	2.199	-0.598
N7	0.000	-2.199	-0.598

	C1	C2	C3	H4	H5	N6	N7
C1		1.4672	1.4672	1.0991	1.0991	2.6276	2.6276
C2	1.4672		2.4441	2.1025	2.1025	1.1605	3.4782
C3	1.4672	2.4441		2.1025	2.1025	3.4782	1.1605
H4	1.0991	2.1025	2.1025		1.7688	3.1605	3.1605
H5	1.0991	2.1025	2.1025	1.7688		3.1605	3.1605
N6	2.6276	1.1605	3.4782	3.1605	3.1605		4.3988
N7	2.6276	3.4782	1.1605	3.1605	3.1605	4.3988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.235	C1	C3	N7	179.235
C2	C1	C3	112.509	C2	C1	H4	109.133
C2	C1	H5	109.133	C3	C1	H4	109.133
C3	C1	H5	109.133	H4	C1	H5	107.682

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B97D3/6-311G**

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	-0.124
2	C	0.078
3	C	0.078
4	H	0.202
5	H	0.202
6	N	-0.218
7	N	-0.218

	x	y	z	Total
	0.000	0.000	3.717	3.717
CHELPG
AIM
ESP

<r²>	120.645
(<r²>)^1/2	10.984

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)