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	hartrees
Energy at 0K	-223.646449
Energy at 298.15K	-223.648456
Nuclear repulsion energy	124.669297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	2943	1.16
2	A₁	2373	2281	0.00
3	A₁	1494	1436	26.00
4	A₁	919	883	5.61
5	A₁	633	608	0.06
6	A₁	173	166	6.97
7	A₂	1326	1275	0.00
8	A₂	462	444	0.00
9	B₁	3102	2981	4.38
10	B₁	975	937	0.95
11	B₁	420	403	0.81
12	B₂	2367	2275	0.23
13	B₂	1389	1335	0.78
14	B₂	1001	962	8.73
15	B₂	457	440	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.846
C2	0.000	1.214	0.033
C3	0.000	-1.214	0.033
H4	0.887	0.000	1.496
H5	-0.887	0.000	1.496
N6	0.000	2.187	-0.605
N7	0.000	-2.187	-0.605

	C1	C2	C3	H4	H5	N6	N7
C1		1.4609	1.4609	1.0998	1.0998	2.6242	2.6242
C2	1.4609		2.4276	2.0978	2.0978	1.1633	3.4597
C3	1.4609	2.4276		2.0978	2.0978	3.4597	1.1633
H4	1.0998	2.0978	2.0978		1.7747	3.1595	3.1595
H5	1.0998	2.0978	2.0978	1.7747		3.1595	3.1595
N6	2.6242	1.1633	3.4597	3.1595	3.1595		4.3731
N7	2.6242	3.4597	1.1633	3.1595	3.1595	4.3731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.444	C1	C3	N7	179.444
C2	C1	C3	112.366	C2	C1	H4	109.197
C2	C1	H5	109.197	C3	C1	H4	109.197
C3	C1	H5	109.197	H4	C1	H5	107.569

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3PW91/3-21G

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	-0.569
2	C	0.405
3	C	0.405
4	H	0.335
5	H	0.335
6	N	-0.455
7	N	-0.455

	x	y	z	Total
	0.000	0.000	3.645	3.645
CHELPG
AIM
ESP

<r²>	119.418
(<r²>)^1/2	10.928

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)