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	hartrees
Energy at 0K	-224.990143
Energy at 298.15K	-224.991787
Nuclear repulsion energy	124.382438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2947	0.56
2	A₁	2379	2294	0.57
3	A₁	1450	1398	14.06
4	A₁	900	868	6.38
5	A₁	578	557	0.16
6	A₁	146	140	10.94
7	A₂	1242	1197	0.00
8	A₂	370	356	0.00
9	B₁	3098	2987	3.36
10	B₁	937	904	0.26
11	B₁	337	325	0.18
12	B₂	2374	2289	2.75
13	B₂	1344	1295	5.08
14	B₂	987	951	7.40
15	B₂	366	353	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.836
C2	0.000	1.225	0.024
C3	0.000	-1.225	0.024
H4	0.883	0.000	1.485
H5	-0.883	0.000	1.485
N6	0.000	2.208	-0.591
N7	0.000	-2.208	-0.591

	C1	C2	C3	H4	H5	N6	N7
C1		1.4697	1.4697	1.0967	1.0967	2.6289	2.6289
C2	1.4697		2.4506	2.1019	2.1019	1.1594	3.4883
C3	1.4697	2.4506		2.1019	2.1019	3.4883	1.1594
H4	1.0967	2.1019	2.1019		1.7668	3.1572	3.1572
H5	1.0967	2.1019	2.1019	1.7668		3.1572	3.1572
N6	2.6289	1.1594	3.4883	3.1572	3.1572		4.4169
N7	2.6289	3.4883	1.1594	3.1572	3.1572	4.4169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.490	C1	C3	N7	178.490
C2	C1	C3	112.958	C2	C1	H4	109.102
C2	C1	H5	109.102	C3	C1	H4	109.102
C3	C1	H5	109.102	H4	C1	H5	107.318

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.233	-0.397
2	C	0.324	0.445
3	C	0.324	0.445
4	H	0.236	0.200
5	H	0.236	0.199
6	N	-0.444	-0.446
7	N	-0.444	-0.446

	x	y	z	Total
	0.000	0.000	3.906	3.906
CHELPG
AIM
ESP	0.005	0.000	4.005	4.005

<r²>	120.834
(<r²>)^1/2	10.992

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)