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	hartrees
Energy at 0K	-225.057852
Energy at 298.15K	-225.059546
HF Energy	-225.057852
Nuclear repulsion energy	125.119896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2943	0.51
2	A₁	2388	2305	0.43
3	A₁	1452	1401	14.87
4	A₁	903	872	5.60
5	A₁	588	568	0.36
6	A₁	149	144	10.86
7	A₂	1253	1210	0.00
8	A₂	376	363	0.00
9	B₁	3084	2977	3.23
10	B₁	942	910	0.36
11	B₁	342	330	0.20
12	B₂	2382	2299	2.15
13	B₂	1351	1304	3.29
14	B₂	988	954	7.18
15	B₂	375	362	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.831
C2	0.000	1.221	0.023
C3	0.000	-1.221	0.023
H4	0.880	0.000	1.480
H5	-0.880	0.000	1.480
N6	0.000	2.195	-0.587
N7	0.000	-2.195	-0.587

	C1	C2	C3	H4	H5	N6	N7
C1		1.4639	1.4639	1.0938	1.0938	2.6130	2.6130
C2	1.4639		2.4420	2.0946	2.0946	1.1493	3.4700
C3	1.4639	2.4420		2.0946	2.0946	3.4700	1.1493
H4	1.0938	2.0946	2.0946		1.7609	3.1408	3.1408
H5	1.0938	2.0946	2.0946	1.7609		3.1408	3.1408
N6	2.6130	1.1493	3.4700	3.1408	3.1408		4.3898
N7	2.6130	3.4700	1.1493	3.1408	3.1408	4.3898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.590	C1	C3	N7	178.590
C2	C1	C3	113.039	C2	C1	H4	109.107
C2	C1	H5	109.107	C3	C1	H4	109.107
C3	C1	H5	109.107	H4	C1	H5	107.208

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3LYP/TZVP

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	-0.315
2	C	0.035
3	C	0.035
4	H	0.208
5	H	0.208
6	N	-0.085
7	N	-0.085

	x	y	z	Total
	0.000	0.000	3.855	3.855
CHELPG
AIM
ESP

<r²>	120.432
(<r²>)^1/2	10.974

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)