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	hartrees
Energy at 0K	-222.030243
Energy at 298.15K	-222.031681
Nuclear repulsion energy	121.620161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3323	2941	9.86
2	A₁	2414	2136	7.36
3	A₁	1583	1401	9.54
4	A₁	927	820	2.69
5	A₁	589	521	0.47
6	A₁	144	128	5.67
7	A₂	1302	1153	0.00
8	A₂	370	327	0.00
9	B₁	3415	3022	14.01
10	B₁	998	883	2.15
11	B₁	346	306	0.05
12	B₂	2407	2130	29.61
13	B₂	1413	1250	2.47
14	B₂	1010	894	4.85
15	B₂	374	331	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.875
C2	0.000	1.242	0.036
C3	0.000	-1.242	0.036
H4	0.897	0.000	1.530
H5	-0.897	0.000	1.530
N6	0.000	2.239	-0.624
N7	0.000	-2.239	-0.624

	C1	C2	C3	H4	H5	N6	N7
C1		1.4995	1.4995	1.1106	1.1106	2.6948	2.6948
C2	1.4995		2.4848	2.1402	2.1402	1.1954	3.5436
C3	1.4995	2.4848		2.1402	2.1402	3.5436	1.1954
H4	1.1106	2.1402	2.1402		1.7948	3.2338	3.2338
H5	1.1106	2.1402	2.1402	1.7948		3.2338	3.2338
N6	2.6948	1.1954	3.5436	3.2338	3.2338		4.4785
N7	2.6948	3.5436	1.1954	3.2338	3.2338	4.4785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.446	C1	C3	N7	179.446
C2	C1	C3	111.900	C2	C1	H4	109.262
C2	C1	H5	109.262	C3	C1	H4	109.262
C3	C1	H5	109.262	H4	C1	H5	107.804

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3PW91/STO-3G

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	-0.147
2	C	0.080
3	C	0.080
4	H	0.148
5	H	0.148
6	N	-0.154
7	N	-0.154

	x	y	z	Total
	0.000	0.000	3.052	3.052
CHELPG
AIM
ESP

<r²>	123.096
(<r²>)^1/2	11.095

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)