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	hartrees
Energy at 0K	-224.926741
Energy at 298.15K	-224.928353
Nuclear repulsion energy	123.829074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2963	2946	0.00
2	A₁	2283	2270	0.12
3	A₁	1403	1395	10.11
4	A₁	868	863	3.60
5	A₁	564	561	0.39
6	A₁	144	143	9.74
7	A₂	1203	1196	0.00
8	A₂	371	369	0.00
9	B₁	2995	2978	0.84
10	B₁	913	907	0.49
11	B₁	341	339	0.50
12	B₂	2275	2262	0.58
13	B₂	1293	1286	5.22
14	B₂	951	946	3.82
15	B₂	366	364	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.839
C2	0.000	1.229	0.026
C3	0.000	-1.229	0.026
H4	0.886	0.000	1.498
H5	-0.886	0.000	1.498
N6	0.000	2.216	-0.596
N7	0.000	-2.216	-0.596

	C1	C2	C3	H4	H5	N6	N7
C1		1.4738	1.4738	1.1040	1.1040	2.6400	2.6400
C2	1.4738		2.4585	2.1124	2.1124	1.1663	3.5006
C3	1.4738	2.4585		2.1124	2.1124	3.5006	1.1663
H4	1.1040	2.1124	2.1124		1.7721	3.1748	3.1748
H5	1.1040	2.1124	2.1124	1.7721		3.1748	3.1748
N6	2.6400	1.1663	3.5006	3.1748	3.1748		4.4312
N7	2.6400	3.5006	1.1663	3.1748	3.1748	4.4312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.771	C1	C3	N7	178.771
C2	C1	C3	113.034	C2	C1	H4	109.216
C2	C1	H5	109.216	C3	C1	H4	109.216
C3	C1	H5	109.216	H4	C1	H5	106.750

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.428
2	C	0.316
3	C	0.316
4	H	0.191
5	H	0.191
6	N	-0.293
7	N	-0.293

	x	y	z	Total
	0.000	0.000	3.603	3.603
CHELPG
AIM
ESP

<r²>	121.688
(<r²>)^1/2	11.031

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)