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	hartrees
Energy at 0K	-224.375790
Energy at 298.15K	-224.377370
HF Energy	-223.646966
Nuclear repulsion energy	123.880908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	2965	0.02
2	A₁	2349	2221	0.02
3	A₁	1505	1423	9.65
4	A₁	909	860	8.36
5	A₁	572	541	0.06
6	A₁	144	136	10.80
7	A₂	1265	1196	0.00
8	A₂	342	324	0.00
9	B₁	3188	3014	1.44
10	B₁	962	910	0.04
11	B₁	317	300	0.22
12	B₂	2350	2222	0.11
13	B₂	1381	1306	6.51
14	B₂	1003	948	8.37
15	B₂	346	327	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.846
C2	0.000	1.225	0.023
C3	0.000	-1.225	0.023
H4	0.883	0.000	1.487
H5	-0.883	0.000	1.487
N6	0.000	2.216	-0.595
N7	0.000	-2.216	-0.595

	C1	C2	C3	H4	H5	N6	N7
C1		1.4761	1.4761	1.0910	1.0910	2.6431	2.6431
C2	1.4761		2.4510	2.1034	2.1034	1.1674	3.4966
C3	1.4761	2.4510		2.1034	2.1034	3.4966	1.1674
H4	1.0910	2.1034	2.1034		1.7655	3.1659	3.1659
H5	1.0910	2.1034	2.1034	1.7655		3.1659	3.1659
N6	2.6431	1.1674	3.4966	3.1659	3.1659		4.4324
N7	2.6431	3.4966	1.1674	3.1659	3.1659	4.4324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.053	C1	C3	N7	178.053
C2	C1	C3	112.243	C2	C1	H4	109.122
C2	C1	H5	109.122	C3	C1	H4	109.122
C3	C1	H5	109.122	H4	C1	H5	108.018

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: QCISD/6-31+G**

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	-0.026
2	C	0.133
3	C	0.133
4	H	0.240
5	H	0.240
6	N	-0.359
7	N	-0.359

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)