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	hartrees
Energy at 0K	-224.944437
Energy at 298.15K	-224.946141
Nuclear repulsion energy	125.373601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2947	0.21
2	A₁	2403	2304	0.56
3	A₁	1453	1393	15.78
4	A₁	915	878	4.71
5	A₁	592	567	0.36
6	A₁	148	142	10.23
7	A₂	1259	1207	0.00
8	A₂	381	365	0.00
9	B₁	3115	2986	1.98
10	B₁	936	897	0.72
11	B₁	346	332	0.12
12	B₂	2399	2300	1.91
13	B₂	1352	1296	2.28
14	B₂	1005	964	6.61
15	B₂	382	366	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.830
C2	0.000	1.216	0.025
C3	0.000	-1.216	0.025
H4	0.879	0.000	1.481
H5	-0.879	0.000	1.481
N6	0.000	2.188	-0.589
N7	0.000	-2.188	-0.589

	C1	C2	C3	H4	H5	N6	N7
C1		1.4584	1.4584	1.0931	1.0931	2.6076	2.6076
C2	1.4584		2.4311	2.0903	2.0903	1.1494	3.4580
C3	1.4584	2.4311		2.0903	2.0903	3.4580	1.1494
H4	1.0931	2.0903	2.0903		1.7574	3.1368	3.1368
H5	1.0931	2.0903	2.0903	1.7574		3.1368	3.1368
N6	2.6076	1.1494	3.4580	3.1368	3.1368		4.3753
N7	2.6076	3.4580	1.1494	3.1368	3.1368	4.3753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.703	C1	C3	N7	178.703
C2	C1	C3	112.919	C2	C1	H4	109.186
C2	C1	H5	109.186	C3	C1	H4	109.186
C3	C1	H5	109.186	H4	C1	H5	107.003

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B1B95/6-311G*

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	-0.513
2	C	0.166
3	C	0.166
4	H	0.318
5	H	0.318
6	N	-0.227
7	N	-0.227

	x	y	z	Total
	0.000	0.000	3.750	3.750
CHELPG
AIM
ESP

<r²>	119.368
(<r²>)^1/2	10.926

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)