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	hartrees
Energy at 0K	-224.369162
Energy at 298.15K	-224.370780
HF Energy	-223.636413
Nuclear repulsion energy	123.848721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2943	0.12
2	A₁	2226	2080	1.61
3	A₁	1506	1407	10.34
4	A₁	917	857	5.07
5	A₁	575	538	0.21
6	A₁	143	134	10.05
7	A₂	1273	1190	0.00
8	A₂	355	331	0.00
9	B₁	3207	2996	1.94
10	B₁	962	899	0.25
11	B₁	329	307	0.39
12	B₂	2232	2086	6.22
13	B₂	1378	1287	2.98
14	B₂	1007	941	4.86
15	B₂	357	333	0.55

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	0.880	0.000	1.495
H5	-0.880	0.000	1.495
N6	0.000	2.207	-0.605
N7	0.000	-2.207	-0.605

	C1	C2	C3	H4	H5	N6	N7
C1		1.4659	1.4659	1.0899	1.0899	2.6445	2.6445
C2	1.4659		2.4303	2.0958	2.0958	1.1788	3.4813
C3	1.4659	2.4303		2.0958	2.0958	3.4813	1.1788
H4	1.0899	2.0958	2.0958		1.7593	3.1711	3.1711
H5	1.0899	2.0958	2.0958	1.7593		3.1711	3.1711
N6	2.6445	1.1788	3.4813	3.1711	3.1711		4.4149
N7	2.6445	3.4813	1.1788	3.1711	3.1711	4.4149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.656	C1	C3	N7	178.656
C2	C1	C3	111.977	C2	C1	H4	109.285
C2	C1	H5	109.285	C3	C1	H4	109.285
C3	C1	H5	109.285	H4	C1	H5	107.622

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2=FULL/6-31G**

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	-0.259
2	C	0.313
3	C	0.313
4	H	0.242
5	H	0.242
6	N	-0.426
7	N	-0.426

<r²>	120.958
(<r²>)^1/2	10.998

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)