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	hartrees
Energy at 0K	-224.349745
Energy at 298.15K	-224.351351
HF Energy	-223.637655
Nuclear repulsion energy	123.908423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2946	0.04
2	A₁	2360	2248	0.03
3	A₁	1508	1436	11.95
4	A₁	913	870	6.79
5	A₁	577	549	0.27
6	A₁	144	137	10.64
7	A₂	1270	1209	0.00
8	A₂	355	338	0.00
9	B₁	3140	2990	0.99
10	B₁	969	923	0.26
11	B₁	329	313	0.50
12	B₂	2361	2248	0.28
13	B₂	1384	1318	2.65
14	B₂	1006	958	8.41
15	B₂	353	336	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.850
C2	0.000	1.224	0.026
C3	0.000	-1.224	0.026
H4	0.886	0.000	1.497
H5	-0.886	0.000	1.497
N6	0.000	2.209	-0.600
N7	0.000	-2.209	-0.600

	C1	C2	C3	H4	H5	N6	N7
C1		1.4756	1.4756	1.0972	1.0972	2.6421	2.6421
C2	1.4756		2.4483	2.1092	2.1092	1.1668	3.4897
C3	1.4756	2.4483		2.1092	2.1092	3.4897	1.1668
H4	1.0972	2.1092	2.1092		1.7710	3.1722	3.1722
H5	1.0972	2.1092	2.1092	1.7710		3.1722	3.1722
N6	2.6421	1.1668	3.4897	3.1722	3.1722		4.4182
N7	2.6421	3.4897	1.1668	3.1722	3.1722	4.4182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.473	C1	C3	N7	178.473
C2	C1	C3	112.113	C2	C1	H4	109.250
C2	C1	H5	109.250	C3	C1	H4	109.250
C3	C1	H5	109.250	H4	C1	H5	107.624

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: QCISD/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	-0.383
2	C	0.328
3	C	0.328
4	H	0.288
5	H	0.288
6	N	-0.424
7	N	-0.424

<r²>	121.971
(<r²>)^1/2	11.044

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)