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	hartrees
Energy at 0K	-223.674283
Energy at 298.15K	-223.676301
Nuclear repulsion energy	124.904970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2926	1.50
2	A₁	2395	2274	0.01
3	A₁	1501	1425	26.67
4	A₁	927	880	5.85
5	A₁	639	606	0.07
6	A₁	174	165	7.10
7	A₂	1335	1268	0.00
8	A₂	466	442	0.00
9	B₁	3122	2965	5.19
10	B₁	982	933	0.97
11	B₁	423	402	0.79
12	B₂	2390	2269	0.33
13	B₂	1398	1328	0.85
14	B₂	1011	960	9.43
15	B₂	461	438	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.846
C2	0.000	1.211	0.033
C3	0.000	-1.211	0.033
H4	0.886	0.000	1.494
H5	-0.886	0.000	1.494
N6	0.000	2.182	-0.604
N7	0.000	-2.182	-0.604

	C1	C2	C3	H4	H5	N6	N7
C1		1.4587	1.4587	1.0981	1.0981	2.6195	2.6195
C2	1.4587		2.4225	2.0947	2.0947	1.1609	3.4521
C3	1.4587	2.4225		2.0947	2.0947	3.4521	1.1609
H4	1.0981	2.0947	2.0947		1.7724	3.1541	3.1541
H5	1.0981	2.0947	2.0947	1.7724		3.1541	3.1541
N6	2.6195	1.1609	3.4521	3.1541	3.1541		4.3630
N7	2.6195	3.4521	1.1609	3.1541	3.1541	4.3630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.441	C1	C3	N7	179.441
C2	C1	C3	112.277	C2	C1	H4	109.210
C2	C1	H5	109.210	C3	C1	H4	109.210
C3	C1	H5	109.210	H4	C1	H5	107.610

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: mPW1PW91/3-21G*

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	-0.574
2	C	0.407
3	C	0.407
4	H	0.340
5	H	0.340
6	N	-0.460
7	N	-0.460

	x	y	z	Total
	0.000	0.000	3.668	3.668
CHELPG
AIM
ESP

<r²>	119.268
(<r²>)^1/2	10.921

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)