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	hartrees
Energy at 0K	-222.892973
Energy at 298.15K	-222.894833
HF Energy	-222.380440
Nuclear repulsion energy	122.932897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2945	0.07
2	A₁	2147	2042	4.54
3	A₁	1553	1477	16.19
4	A₁	887	844	6.41
5	A₁	600	571	0.03
6	A₁	166	158	6.96
7	A₂	1340	1275	0.00
8	A₂	419	398	0.00
9	B₁	3136	2984	1.25
10	B₁	1004	955	0.10
11	B₁	389	370	0.35
12	B₂	2149	2044	11.91
13	B₂	1412	1343	0.13
14	B₂	961	915	6.72
15	B₂	420	399	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		1.4780	1.4780	1.0978	1.0978	2.6655	2.6655
C2	1.4780		2.4490	2.1118	2.1118	1.1876	3.5028
C3	1.4780	2.4490		2.1118	2.1118	3.5028	1.1876
H4	1.0978	2.1118	2.1118		1.7745	3.1974	3.1974
H5	1.0978	2.1118	2.1118	1.7745		3.1974	3.1974
N6	2.6655	1.1876	3.5028	3.1974	3.1974		4.4342
N7	2.6655	3.5028	1.1876	3.1974	3.1974	4.4342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.239	C1	C3	N7	179.239
C2	C1	C3	111.889	C2	C1	H4	109.257
C2	C1	H5	109.257	C3	C1	H4	109.257
C3	C1	H5	109.257	H4	C1	H5	107.837

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2/3-21G*

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	-0.476
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>	122.791
(<r²>)^1/2	11.081

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)