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	hartrees
Energy at 0K	-224.347062
Energy at 298.15K	-224.348646
HF Energy	-223.635818
Nuclear repulsion energy	123.691117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	2947	0.10
2	A₁	2218	2078	1.71
3	A₁	1504	1408	10.09
4	A₁	914	856	5.22
5	A₁	571	535	0.18
6	A₁	141	132	10.03
7	A₂	1270	1189	0.00
8	A₂	346	324	0.00
9	B₁	3204	3000	1.84
10	B₁	962	901	0.22
11	B₁	321	301	0.38
12	B₂	2224	2083	6.58
13	B₂	1375	1287	3.19
14	B₂	1005	941	4.95
15	B₂	349	327	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.852
C2	0.000	1.217	0.031
C3	0.000	-1.217	0.031
H4	0.881	0.000	1.496
H5	-0.881	0.000	1.496
N6	0.000	2.211	-0.605
N7	0.000	-2.211	-0.605

	C1	C2	C3	H4	H5	N6	N7
C1		1.4680	1.4680	1.0910	1.0910	2.6479	2.6479
C2	1.4680		2.4336	2.0984	2.0984	1.1801	3.4861
C3	1.4680	2.4336		2.0984	2.0984	3.4861	1.1801
H4	1.0910	2.0984	2.0984		1.7611	3.1748	3.1748
H5	1.0910	2.0984	2.0984	1.7611		3.1748	3.1748
N6	2.6479	1.1801	3.4861	3.1748	3.1748		4.4214
N7	2.6479	3.4861	1.1801	3.1748	3.1748	4.4214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.612	C1	C3	N7	178.612
C2	C1	C3	111.968	C2	C1	H4	109.287
C2	C1	H5	109.287	C3	C1	H4	109.287
C3	C1	H5	109.287	H4	C1	H5	107.625

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2/6-31G**

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	-0.259
2	C	0.313
3	C	0.313
4	H	0.242
5	H	0.242
6	N	-0.426
7	N	-0.426

	x	y	z	Total
	0.000	0.000	3.729	3.729
CHELPG
AIM
ESP

<r²>	121.222
(<r²>)^1/2	11.010

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)