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	hartrees
Energy at 0K	-222.899480
Energy at 298.15K	-222.901360
HF Energy	-222.386078
Nuclear repulsion energy	123.374406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2957	0.01
2	A₁	2299	2228	1.09
3	A₁	1533	1486	16.45
4	A₁	885	857	8.04
5	A₁	602	584	0.09
6	A₁	168	163	7.29
7	A₂	1328	1287	0.00
8	A₂	424	411	0.00
9	B₁	3087	2992	0.60
10	B₁	993	963	0.04
11	B₁	393	381	0.18
12	B₂	2297	2226	2.75
13	B₂	1402	1358	0.08
14	B₂	962	932	10.36
15	B₂	421	408	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
C2	0.000	1.229	0.032
C3	0.000	-1.229	0.032
H4	0.890	0.000	1.510
H5	-0.890	0.000	1.510
N6	0.000	2.208	-0.613
N7	0.000	-2.208	-0.613

	C1	C2	C3	H4	H5	N6	N7
C1		1.4831	1.4831	1.1007	1.1007	2.6557	2.6557
C2	1.4831		2.4574	2.1180	2.1180	1.1727	3.4969
C3	1.4831	2.4574		2.1180	2.1180	3.4969	1.1727
H4	1.1007	2.1180	2.1180		1.7807	3.1897	3.1897
H5	1.1007	2.1180	2.1180	1.7807		3.1897	3.1897
N6	2.6557	1.1727	3.4969	3.1897	3.1897		4.4164
N7	2.6557	3.4969	1.1727	3.1897	3.1897	4.4164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.307	C1	C3	N7	179.307
C2	C1	C3	111.889	C2	C1	H4	109.224
C2	C1	H5	109.224	C3	C1	H4	109.224
C3	C1	H5	109.224	H4	C1	H5	107.973

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: QCISD/3-21G

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	-0.472
2	C	0.368
3	C	0.368
4	H	0.335
5	H	0.335
6	N	-0.467
7	N	-0.467

<r²>	122.039
(<r²>)^1/2	11.047

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)