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	hartrees
Energy at 0K	-37.897910
Energy at 298.15K	-37.899477
Nuclear repulsion energy	61.117212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2974	0.14
2	A₁	2368	2287	0.86
3	A₁	1452	1402	12.47
4	A₁	891	860	9.38
5	A₁	564	545	0.00
6	A₁	142	137	8.87
7	A₂	1238	1196	0.00
8	A₂	356	344	0.00
9	B₁	3133	3026	0.17
10	B₁	915	884	0.09
11	B₁	327	316	0.12
12	B₂	2363	2282	4.63
13	B₂	1331	1286	7.45
14	B₂	975	942	9.98
15	B₂	358	346	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
C2	0.000	1.236	0.028
C3	0.000	-1.236	0.028
H4	0.893	0.000	1.507
H5	-0.893	0.000	1.507
N6	0.000	2.226	-0.608
N7	0.000	-2.226	-0.608

	C1	C2	C3	H4	H5	N6	N7
C1		1.4907	1.4907	1.1020	1.1020	2.6677	2.6677
C2	1.4907		2.4723	2.1244	2.1244	1.1771	3.5206
C3	1.4907	2.4723		2.1244	2.1244	3.5206	1.1771
H4	1.1020	2.1244	2.1244		1.7856	3.1983	3.1983
H5	1.1020	2.1244	2.1244	1.7856		3.1983	3.1983
N6	2.6677	1.1771	3.5206	3.1983	3.1983		4.4529
N7	2.6677	3.5206	1.1771	3.1983	3.1983	4.4529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.742	C1	C3	N7	178.742
C2	C1	C3	112.039	C2	C1	H4	109.125
C2	C1	H5	109.125	C3	C1	H4	109.125
C3	C1	H5	109.125	H4	C1	H5	108.227

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3LYP/CEP-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	-0.117
2	C	-0.562
3	C	-0.562
4	H	0.210
5	H	0.210
6	N	0.411
7	N	0.411

	x	y	z	Total
	0.000	0.000	3.874	3.874
CHELPG
AIM
ESP

<r²>	93.914
(<r²>)^1/2	9.691

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)