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	hartrees
Energy at 0K	-224.477959
Energy at 298.15K	-224.479646
HF Energy	-223.659817
Nuclear repulsion energy	124.538799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2952	0.40
2	A₁	2371	2246	0.00
3	A₁	1481	1403	10.31
4	A₁	908	860	5.23
5	A₁	584	554	0.78
6	A₁	148	140	11.41
7	A₂	1265	1199	0.00
8	A₂	373	354	0.00
9	B₁	3164	2997	2.67
10	B₁	957	906	0.36
11	B₁	344	326	1.23
12	B₂	2370	2246	0.03
13	B₂	1369	1297	4.21
14	B₂	1001	948	6.60
15	B₂	372	352	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.845
C2	0.000	1.221	0.025
C3	0.000	-1.221	0.025
H4	0.883	0.000	1.489
H5	-0.883	0.000	1.489
N6	0.000	2.198	-0.596
N7	0.000	-2.198	-0.596

	C1	C2	C3	H4	H5	N6	N7
C1		1.4706	1.4706	1.0928	1.0928	2.6286	2.6286
C2	1.4706		2.4419	2.1008	2.1008	1.1582	3.4751
C3	1.4706	2.4419		2.1008	2.1008	3.4751	1.1582
H4	1.0928	2.1008	2.1008		1.7653	3.1562	3.1562
H5	1.0928	2.1008	2.1008	1.7653		3.1562	3.1562
N6	2.6286	1.1582	3.4751	3.1562	3.1562		4.3963
N7	2.6286	3.4751	1.1582	3.1562	3.1562	4.3963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.584	C1	C3	N7	178.584
C2	C1	C3	112.242	C2	C1	H4	109.188
C2	C1	H5	109.188	C3	C1	H4	109.188
C3	C1	H5	109.188	H4	C1	H5	107.742

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: QCISD/6-31G(2df,p)

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	-0.428
2	C	0.187
3	C	0.187
4	H	0.243
5	H	0.243
6	N	-0.217
7	N	-0.217

<r²>	120.864
(<r²>)^1/2	10.994

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)