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	hartrees
Energy at 0K	-224.310159
Energy at 298.15K	-224.311989
Nuclear repulsion energy	125.504126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3187	0.19
2	A₁	2502	2502	0.28
3	A₁	1523	1523	11.55
4	A₁	946	946	7.63
5	A₁	616	616	0.83
6	A₁	157	157	11.50
7	A₂	1306	1306	0.00
8	A₂	397	397	0.00
9	B₁	3235	3235	2.17
10	B₁	991	991	0.09
11	B₁	364	364	0.58
12	B₂	2499	2499	0.53
13	B₂	1417	1417	5.83
14	B₂	1035	1035	10.81
15	B₂	400	400	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.840
C2	0.000	1.218	0.023
C3	0.000	-1.218	0.023
H4	0.880	0.000	1.479
H5	-0.880	0.000	1.479
N6	0.000	2.181	-0.591
N7	0.000	-2.181	-0.591

	C1	C2	C3	H4	H5	N6	N7
C1		1.4668	1.4668	1.0871	1.0871	2.6089	2.6089
C2	1.4668		2.4360	2.0922	2.0922	1.1423	3.4540
C3	1.4668	2.4360		2.0922	2.0922	3.4540	1.1423
H4	1.0871	2.0922	2.0922		1.7595	3.1331	3.1331
H5	1.0871	2.0922	2.0922	1.7595		3.1331	3.1331
N6	2.6089	1.1423	3.4540	3.1331	3.1331		4.3620
N7	2.6089	3.4540	1.1423	3.1331	3.1331	4.3620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.668	C1	C3	N7	178.668
C2	C1	C3	112.268	C2	C1	H4	109.107
C2	C1	H5	109.107	C3	C1	H4	109.107
C3	C1	H5	109.107	H4	C1	H5	108.051

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CID/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	-0.043
2	C	0.117
3	C	0.117
4	H	0.203
5	H	0.203
6	N	-0.298
7	N	-0.298

<r²>	119.726
(<r²>)^1/2	10.942

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CID/6-311G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)