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	hartrees
Energy at 0K	-224.463622
Energy at 298.15K	-224.465263
HF Energy	-223.654326
Nuclear repulsion energy	124.221278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	2948	1.10
2	A₁	2221	2098	1.19
3	A₁	1469	1388	11.46
4	A₁	907	856	3.93
5	A₁	576	544	0.50
6	A₁	144	136	10.53
7	A₂	1257	1187	0.00
8	A₂	363	343	0.00
9	B₁	3176	2999	4.91
10	B₁	945	893	0.54
11	B₁	336	317	0.72
12	B₂	2225	2102	4.38
13	B₂	1349	1274	2.70
14	B₂	999	943	4.15
15	B₂	364	344	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.850
C2	0.000	1.213	0.031
C3	0.000	-1.213	0.031
H4	0.882	0.000	1.496
H5	-0.882	0.000	1.496
N6	0.000	2.198	-0.604
N7	0.000	-2.198	-0.604

	C1	C2	C3	H4	H5	N6	N7
C1		1.4632	1.4632	1.0930	1.0930	2.6358	2.6358
C2	1.4632		2.4250	2.0962	2.0962	1.1727	3.4695
C3	1.4632	2.4250		2.0962	2.0962	3.4695	1.1727
H4	1.0930	2.0962	2.0962		1.7631	3.1657	3.1657
H5	1.0930	2.0962	2.0962	1.7631		3.1657	3.1657
N6	2.6358	1.1727	3.4695	3.1657	3.1657		4.3966
N7	2.6358	3.4695	1.1727	3.1657	3.1657	4.3966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.760	C1	C3	N7	178.760
C2	C1	C3	111.921	C2	C1	H4	109.323
C2	C1	H5	109.323	C3	C1	H4	109.323
C3	C1	H5	109.323	H4	C1	H5	107.524

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2/6-31G(2df,p)

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	-0.426
2	C	0.201
3	C	0.201
4	H	0.244
5	H	0.244
6	N	-0.232
7	N	-0.232

<r²>	120.873
(<r²>)^1/2	10.994

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)