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	hartrees
Energy at 0K	-224.425106
Energy at 298.15K	-224.426768
HF Energy	-223.687553
Nuclear repulsion energy	124.254551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2952	0.00
2	A₁	2347	2247	0.07
3	A₁	1497	1433	13.53
4	A₁	908	870	7.04
5	A₁	584	559	0.24
6	A₁	148	141	10.23
7	A₂	1278	1223	0.00
8	A₂	365	349	0.00
9	B₁	3129	2995	0.93
10	B₁	960	919	0.12
11	B₁	337	322	0.17
12	B₂	2348	2248	0.43
13	B₂	1377	1318	2.49
14	B₂	999	957	9.02
15	B₂	367	351	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.848
C2	0.000	1.225	0.025
C3	0.000	-1.225	0.025
H4	0.885	0.000	1.494
H5	-0.885	0.000	1.494
N6	0.000	2.203	-0.598
N7	0.000	-2.203	-0.598

	C1	C2	C3	H4	H5	N6	N7
C1		1.4750	1.4750	1.0959	1.0959	2.6347	2.6347
C2	1.4750		2.4492	2.1072	2.1072	1.1599	3.4834
C3	1.4750	2.4492		2.1072	2.1072	3.4834	1.1599
H4	1.0959	2.1072	2.1072		1.7695	3.1643	3.1643
H5	1.0959	2.1072	2.1072	1.7695		3.1643	3.1643
N6	2.6347	1.1599	3.4834	3.1643	3.1643		4.4051
N7	2.6347	3.4834	1.1599	3.1643	3.1643	4.4051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.644	C1	C3	N7	178.644
C2	C1	C3	112.241	C2	C1	H4	109.207
C2	C1	H5	109.207	C3	C1	H4	109.207
C3	C1	H5	109.207	H4	C1	H5	107.665

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: QCISD/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	-0.423
2	C	0.189
3	C	0.189
4	H	0.321
5	H	0.321
6	N	-0.298
7	N	-0.298

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: QCISD/6-311G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)