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	hartrees
Energy at 0K	-223.671629
Energy at 298.15K	-223.673536
Nuclear repulsion energy	125.599294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	2942	0.19
2	A₁	2610	2377	1.96
3	A₁	1553	1414	10.76
4	A₁	963	876	8.66
5	A₁	634	577	2.23
6	A₁	163	149	14.59
7	A₂	1337	1218	0.00
8	A₂	412	375	0.00
9	B₁	3283	2990	2.26
10	B₁	1023	931	0.16
11	B₁	375	341	2.45
12	B₂	2608	2375	8.94
13	B₂	1450	1321	12.54
14	B₂	1047	954	15.83
15	B₂	410	374	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.839
C2	0.000	1.224	0.019
C3	0.000	-1.224	0.019
H4	0.882	0.000	1.475
H5	-0.882	0.000	1.475
N6	0.000	2.183	-0.586
N7	0.000	-2.183	-0.586

	C1	C2	C3	H4	H5	N6	N7
C1		1.4730	1.4730	1.0876	1.0876	2.6071	2.6071
C2	1.4730		2.4477	2.0966	2.0966	1.1343	3.4606
C3	1.4730	2.4477		2.0966	2.0966	3.4606	1.1343
H4	1.0876	2.0966	2.0966		1.7643	3.1293	3.1293
H5	1.0876	2.0966	2.0966	1.7643		3.1293	3.1293
N6	2.6071	1.1343	3.4606	3.1293	3.1293		4.3669
N7	2.6071	3.4606	1.1343	3.1293	3.1293	4.3669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.409	C1	C3	N7	178.409
C2	C1	C3	112.370	C2	C1	H4	108.997
C2	C1	H5	108.997	C3	C1	H4	108.997
C3	C1	H5	108.997	H4	C1	H5	108.406

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HF/aug-cc-pVDZ

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	0.539
2	C	-0.131
3	C	-0.131
4	H	0.151
5	H	0.151
6	N	-0.289
7	N	-0.289

	x	y	z	Total
	0.000	0.000	4.091	4.091
CHELPG
AIM
ESP

<r²>	119.255
(<r²>)^1/2	10.920

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)