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	hartrees
Energy at 0K	-224.709724
Energy at 298.15K	-224.711413
HF Energy	-224.709724
Nuclear repulsion energy	124.785528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2933	1.07
2	A₁	2421	2301	0.68
3	A₁	1465	1392	15.34
4	A₁	922	876	4.73
5	A₁	589	560	0.36
6	A₁	147	139	10.26
7	A₂	1255	1193	0.00
8	A₂	382	363	0.00
9	B₁	3132	2976	3.69
10	B₁	948	901	1.30
11	B₁	348	331	0.28
12	B₂	2417	2297	2.22
13	B₂	1362	1294	2.15
14	B₂	1012	962	6.42
15	B₂	379	360	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.837
C2	0.000	1.218	0.026
C3	0.000	-1.218	0.026
H4	0.883	0.000	1.489
H5	-0.883	0.000	1.489
N6	0.000	2.195	-0.594
N7	0.000	-2.195	-0.594

	C1	C2	C3	H4	H5	N6	N7
C1		1.4633	1.4633	1.0973	1.0973	2.6205	2.6205
C2	1.4633		2.4363	2.0980	2.0980	1.1574	3.4694
C3	1.4633	2.4363		2.0980	2.0980	3.4694	1.1574
H4	1.0973	2.0980	2.0980		1.7656	3.1521	3.1521
H5	1.0973	2.0980	2.0980	1.7656		3.1521	3.1521
N6	2.6205	1.1574	3.4694	3.1521	3.1521		4.3908
N7	2.6205	3.4694	1.1574	3.1521	3.1521	4.3908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.746	C1	C3	N7	178.746
C2	C1	C3	112.707	C2	C1	H4	109.211
C2	C1	H5	109.211	C3	C1	H4	109.211
C3	C1	H5	109.211	H4	C1	H5	107.135

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: PBE1PBE/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	-0.469
2	C	0.382
3	C	0.382
4	H	0.286
5	H	0.286
6	N	-0.434
7	N	-0.434

	x	y	z	Total
	0.000	0.000	3.753	3.753
CHELPG
AIM
ESP

<r²>	119.984
(<r²>)^1/2	10.954

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)