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	hartrees
Energy at 0K	-224.354492
Energy at 298.15K	-224.356131
HF Energy	-223.642381
Nuclear repulsion energy	124.217695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	2951	0.00
2	A₁	2396	2246	0.11
3	A₁	1514	1420	9.33
4	A₁	921	864	7.00
5	A₁	582	545	0.32
6	A₁	145	136	10.66
7	A₂	1279	1199	0.00
8	A₂	358	335	0.00
9	B₁	3199	3000	0.82
10	B₁	973	912	0.09
11	B₁	331	311	0.64
12	B₂	2397	2247	0.68
13	B₂	1393	1307	4.64
14	B₂	1015	951	8.03
15	B₂	358	335	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.848
C2	0.000	1.223	0.026
C3	0.000	-1.223	0.026
H4	0.881	0.000	1.491
H5	-0.881	0.000	1.491
N6	0.000	2.204	-0.598
N7	0.000	-2.204	-0.598

	C1	C2	C3	H4	H5	N6	N7
C1		1.4736	1.4736	1.0904	1.0904	2.6365	2.6365
C2	1.4736		2.4456	2.1018	2.1018	1.1631	3.4834
C3	1.4736	2.4456		2.1018	2.1018	3.4834	1.1631
H4	1.0904	2.1018	2.1018		1.7620	3.1622	3.1622
H5	1.0904	2.1018	2.1018	1.7620		3.1622	3.1622
N6	2.6365	1.1631	3.4834	3.1622	3.1622		4.4084
N7	2.6365	3.4834	1.1631	3.1622	3.1622	4.4084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.535	C1	C3	N7	178.535
C2	C1	C3	112.153	C2	C1	H4	109.200
C2	C1	H5	109.200	C3	C1	H4	109.200
C3	C1	H5	109.200	H4	C1	H5	107.788

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CCD/6-31G**

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	-0.258
2	C	0.313
3	C	0.313
4	H	0.241
5	H	0.241
6	N	-0.424
7	N	-0.424

<r²>	121.504
(<r²>)^1/2	11.023

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CCD/6-31G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)