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	hartrees
Energy at 0K	-225.000026
Energy at 298.15K	-225.001696
HF Energy	-225.000026
Nuclear repulsion energy	124.596965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2945	0.08
2	A₁	2357	2274	0.27
3	A₁	1450	1399	10.30
4	A₁	896	864	4.73
5	A₁	581	561	0.40
6	A₁	144	139	10.30
7	A₂	1235	1192	0.00
8	A₂	377	364	0.00
9	B₁	3094	2986	1.65
10	B₁	937	904	0.37
11	B₁	345	333	0.56
12	B₂	2351	2268	1.34
13	B₂	1329	1282	5.30
14	B₂	982	948	5.29
15	B₂	375	362	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.843
C2	0.000	1.220	0.026
C3	0.000	-1.220	0.026
H4	0.884	0.000	1.489
H5	-0.884	0.000	1.489
N6	0.000	2.194	-0.596
N7	0.000	-2.194	-0.596

	C1	C2	C3	H4	H5	N6	N7
C1		1.4687	1.4687	1.0948	1.0948	2.6242	2.6242
C2	1.4687		2.4409	2.1002	2.1002	1.1556	3.4710
C3	1.4687	2.4409		2.1002	2.1002	3.4710	1.1556
H4	1.0948	2.1002	2.1002		1.7686	3.1532	3.1532
H5	1.0948	2.1002	2.1002	1.7686		3.1532	3.1532
N6	2.6242	1.1556	3.4710	3.1532	3.1532		4.3888
N7	2.6242	3.4710	1.1556	3.1532	3.1532	4.3888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.754	C1	C3	N7	178.754
C2	C1	C3	112.391	C2	C1	H4	109.149
C2	C1	H5	109.149	C3	C1	H4	109.149
C3	C1	H5	109.149	H4	C1	H5	107.742

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)