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	hartrees
Energy at 0K	-224.385251
Energy at 298.15K	-224.386777
HF Energy	-223.632024
Nuclear repulsion energy	123.316621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3073	2934
2	A₁	2202	2102
3	A₁	1497	1429
4	A₁	899	859
5	A₁	561	535
6	A₁	138	132
7	A₂	1256	1199
8	A₂	341	326
9	B₁	3121	2980
10	B₁	958	914
11	B₁	313	299
12	B₂	2212	2112
13	B₂	1364	1303
14	B₂	989	944
15	B₂	339	324

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
C2	0.000	1.222	0.028
C3	0.000	-1.222	0.028
H4	0.887	0.000	1.504
H5	-0.887	0.000	1.504
N6	0.000	2.218	-0.606
N7	0.000	-2.218	-0.606

	C1	C2	C3	H4	H5	N6	N7
C1		1.4750	1.4750	1.0992	1.0992	2.6553	2.6553
C2	1.4750		2.4439	2.1111	2.1111	1.1805	3.4977
C3	1.4750	2.4439		2.1111	2.1111	3.4977	1.1805
H4	1.0992	2.1111	2.1111		1.7736	3.1867	3.1867
H5	1.0992	2.1111	2.1111	1.7736		3.1867	3.1867
N6	2.6553	1.1805	3.4977	3.1867	3.1867		4.4356
N7	2.6553	3.4977	1.1805	3.1867	3.1867	4.4356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.419	C1	C3	N7	178.419
C2	C1	C3	111.876	C2	C1	H4	109.325
C2	C1	H5	109.325	C3	C1	H4	109.325
C3	C1	H5	109.325	H4	C1	H5	107.566

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP4/6-31G*

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	-0.383
2	C	0.328
3	C	0.328
4	H	0.289
5	H	0.289
6	N	-0.425
7	N	-0.425

<r²>	122.678
(<r²>)^1/2	11.076

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)