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	hartrees
Energy at 0K	-37.665266
Energy at 298.15K	-37.666775
HF Energy	-36.961067
Nuclear repulsion energy	61.193996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2964	0.03
2	A₁	2148	2047	2.22
3	A₁	1499	1428	12.43
4	A₁	895	852	8.27
5	A₁	561	535	0.01
6	A₁	137	130	9.16
7	A₂	1260	1200	0.00
8	A₂	329	314	0.00
9	B₁	3174	3024	1.27
10	B₁	946	901	0.01
11	B₁	305	291	0.01
12	B₂	2155	2053	7.62
13	B₂	1359	1295	4.01
14	B₂	978	932	7.65
15	B₂	339	323	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
C2	0.000	1.223	0.032
C3	0.000	-1.223	0.032
H4	0.888	0.000	1.508
H5	-0.888	0.000	1.508
N6	0.000	2.217	-0.615
N7	0.000	-2.217	-0.615

	C1	C2	C3	H4	H5	N6	N7
C1		1.4820	1.4820	1.0947	1.0947	2.6673	2.6673
C2	1.4820		2.4463	2.1132	2.1132	1.1854	3.5001
C3	1.4820	2.4463		2.1132	2.1132	3.5001	1.1854
H4	1.0947	2.1132	2.1132		1.7765	3.1955	3.1955
H5	1.0947	2.1132	2.1132	1.7765		3.1955	3.1955
N6	2.6673	1.1854	3.5001	3.1955	3.1955		4.4335
N7	2.6673	3.5001	1.1854	3.1955	3.1955	4.4335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.675	C1	C3	N7	178.675
C2	C1	C3	111.242	C2	C1	H4	109.271
C2	C1	H5	109.271	C3	C1	H4	109.271
C3	C1	H5	109.271	H4	C1	H5	108.468

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2/CEP-121G*

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	-0.248
2	C	-0.092
3	C	-0.092
4	H	0.262
5	H	0.262
6	N	-0.046
7	N	-0.046

	x	y	z	Total
	0.000	0.000	3.907	3.907
CHELPG
AIM
ESP

<r²>	93.958
(<r²>)^1/2	9.693

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)