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	hartrees
Energy at 0K	-224.503690
Energy at 298.15K	-224.505332
HF Energy	-223.682820
Nuclear repulsion energy	124.127094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2946	0.23
2	A₁	2211	2095	1.65
3	A₁	1497	1418	15.34
4	A₁	913	865	5.24
5	A₁	581	551	0.14
6	A₁	145	137	9.58
7	A₂	1280	1213	0.00
8	A₂	359	340	0.00
9	B₁	3162	2995	2.71
10	B₁	955	905	0.32
11	B₁	331	314	0.04
12	B₂	2217	2100	6.14
13	B₂	1369	1297	1.14
14	B₂	1002	949	6.02
15	B₂	365	346	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.851
C2	0.000	1.215	0.031
C3	0.000	-1.215	0.031
H4	0.882	0.000	1.498
H5	-0.882	0.000	1.498
N6	0.000	2.199	-0.605
N7	0.000	-2.199	-0.605

	C1	C2	C3	H4	H5	N6	N7
C1		1.4656	1.4656	1.0937	1.0937	2.6380	2.6380
C2	1.4656		2.4295	2.0989	2.0989	1.1725	3.4729
C3	1.4656	2.4295		2.0989	2.0989	3.4729	1.1725
H4	1.0937	2.0989	2.0989		1.7638	3.1686	3.1686
H5	1.0937	2.0989	2.0989	1.7638		3.1686	3.1686
N6	2.6380	1.1725	3.4729	3.1686	3.1686		4.3987
N7	2.6380	3.4729	1.1725	3.1686	3.1686	4.3987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.860	C1	C3	N7	178.860
C2	C1	C3	111.952	C2	C1	H4	109.326
C2	C1	H5	109.326	C3	C1	H4	109.326
C3	C1	H5	109.326	H4	C1	H5	107.479

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2=FULL/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	-0.420
2	C	0.185
3	C	0.185
4	H	0.322
5	H	0.322
6	N	-0.297
7	N	-0.297

<r²>	120.722
(<r²>)^1/2	10.987

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)