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	hartrees
Energy at 0K	-224.927508
Energy at 298.15K	-224.929208
Nuclear repulsion energy	123.264204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2952	0.10
2	A₁	2304	2215	0.29
3	A₁	1481	1423	24.52
4	A₁	899	864	9.87
5	A₁	584	561	0.03
6	A₁	151	145	8.17
7	A₂	1260	1211	0.00
8	A₂	384	369	0.00
9	B₁	3124	3003	0.12
10	B₁	963	925	0.05
11	B₁	350	336	0.95
12	B₂	2302	2213	2.02
13	B₂	1366	1313	0.18
14	B₂	1000	961	14.41
15	B₂	382	367	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.845
C2	0.000	1.230	0.029
C3	0.000	-1.230	0.029
H4	0.884	0.000	1.497
H5	-0.884	0.000	1.497
N6	0.000	2.226	-0.601
N7	0.000	-2.226	-0.601

	C1	C2	C3	H4	H5	N6	N7
C1		1.4761	1.4761	1.0980	1.0980	2.6543	2.6543
C2	1.4761		2.4596	2.1092	2.1092	1.1784	3.5124
C3	1.4761	2.4596		2.1092	2.1092	3.5124	1.1784
H4	1.0980	2.1092	2.1092		1.7672	3.1838	3.1838
H5	1.0980	2.1092	2.1092	1.7672		3.1838	3.1838
N6	2.6543	1.1784	3.5124	3.1838	3.1838		4.4512
N7	2.6543	3.5124	1.1784	3.1838	3.1838	4.4512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.739	C1	C3	N7	178.739
C2	C1	C3	112.841	C2	C1	H4	109.166
C2	C1	H5	109.166	C3	C1	H4	109.166
C3	C1	H5	109.166	H4	C1	H5	107.175

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3LYP/LANL2DZ

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	-0.389
2	C	-0.103
3	C	-0.103
4	H	0.282
5	H	0.282
6	N	0.016
7	N	0.016

	x	y	z	Total
	0.000	0.000	3.930	3.930
CHELPG
AIM
ESP

<r²>	122.401
(<r²>)^1/2	11.063

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)