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	hartrees
Energy at 0K	-224.233071
Energy at 298.15K	-224.234837
HF Energy	-223.642231
Nuclear repulsion energy	125.043250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	2954	0.49
2	A₁	2507	2321	0.41
3	A₁	1547	1432	12.63
4	A₁	949	879	7.85
5	A₁	609	564	0.78
6	A₁	154	142	11.91
7	A₂	1312	1215	0.00
8	A₂	387	359	0.00
9	B₁	3241	3000	2.19
10	B₁	1003	929	0.45
11	B₁	355	329	0.86
12	B₂	2502	2317	0.68
13	B₂	1433	1327	3.81
14	B₂	1040	963	12.09
15	B₂	386	358	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.843
C2	0.000	1.218	0.023
C3	0.000	-1.218	0.023
H4	0.880	0.000	1.485
H5	-0.880	0.000	1.485
N6	0.000	2.189	-0.594
N7	0.000	-2.189	-0.594

	C1	C2	C3	H4	H5	N6	N7
C1		1.4684	1.4684	1.0889	1.0889	2.6186	2.6186
C2	1.4684		2.4365	2.0962	2.0962	1.1504	3.4628
C3	1.4684	2.4365		2.0962	2.0962	3.4628	1.1504
H4	1.0889	2.0962	2.0962		1.7594	3.1443	3.1443
H5	1.0889	2.0962	2.0962	1.7594		3.1443	3.1443
N6	2.6186	1.1504	3.4628	3.1443	3.1443		4.3783
N7	2.6186	3.4628	1.1504	3.1443	3.1443	4.3783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.501	C1	C3	N7	178.501
C2	C1	C3	112.123	C2	C1	H4	109.210
C2	C1	H5	109.210	C3	C1	H4	109.210
C3	C1	H5	109.210	H4	C1	H5	107.781

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CISD/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	-0.382
2	C	0.326
3	C	0.326
4	H	0.288
5	H	0.288
6	N	-0.422
7	N	-0.422

<r²>	119.194
(<r²>)^1/2	10.918

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)