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	hartrees
Energy at 0K	-222.901290
Energy at 298.15K	-222.903158
HF Energy	-222.380512
Nuclear repulsion energy	122.949230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2956	0.07
2	A₁	2147	2050	4.53
3	A₁	1552	1482	16.24
4	A₁	887	847	6.38
5	A₁	600	573	0.03
6	A₁	166	159	6.96
7	A₂	1340	1279	0.00
8	A₂	419	400	0.00
9	B₁	3137	2995	1.26
10	B₁	1003	958	0.11
11	B₁	389	371	0.35
12	B₂	2149	2052	11.89
13	B₂	1412	1349	0.14
14	B₂	962	918	6.68
15	B₂	419	400	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
C2	0.000	1.224	0.036
C3	0.000	-1.224	0.036
H4	0.887	0.000	1.510
H5	-0.887	0.000	1.510
N6	0.000	2.217	-0.616
N7	0.000	-2.217	-0.616

	C1	C2	C3	H4	H5	N6	N7
C1		1.4777	1.4777	1.0977	1.0977	2.6651	2.6651
C2	1.4777		2.4486	2.1116	2.1116	1.1874	3.5024
C3	1.4777	2.4486		2.1116	2.1116	3.5024	1.1874
H4	1.0977	2.1116	2.1116		1.7742	3.1970	3.1970
H5	1.0977	2.1116	2.1116	1.7742		3.1970	3.1970
N6	2.6651	1.1874	3.5024	3.1970	3.1970		4.4338
N7	2.6651	3.5024	1.1874	3.1970	3.1970	4.4338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.230	C1	C3	N7	179.230
C2	C1	C3	111.889	C2	C1	H4	109.259
C2	C1	H5	109.259	C3	C1	H4	109.259
C3	C1	H5	109.259	H4	C1	H5	107.827

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2=FULL/3-21G

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	-0.477
2	C	0.365
3	C	0.365
4	H	0.337
5	H	0.337
6	N	-0.464
7	N	-0.464

<r²>	123.155
(<r²>)^1/2	11.098

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)