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	hartrees
Energy at 0K	-223.728983
Energy at 298.15K	-223.730917
HF Energy	-223.728983
Nuclear repulsion energy	126.310649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	2919	0.30
2	A₁	2616	2371	1.84
3	A₁	1576	1429	10.84
4	A₁	962	872	8.40
5	A₁	639	579	2.41
6	A₁	166	150	14.57
7	A₂	1353	1226	0.00
8	A₂	421	382	0.00
9	B₁	3265	2959	2.20
10	B₁	1036	939	0.22
11	B₁	383	347	2.22
12	B₂	2613	2368	8.24
13	B₂	1471	1333	10.70
14	B₂	1042	945	15.74
15	B₂	422	383	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
C2	0.000	1.220	0.016
C3	0.000	-1.220	0.016
H4	0.876	0.000	1.467
H5	-0.876	0.000	1.467
N6	0.000	2.173	-0.581
N7	0.000	-2.173	-0.581

	C1	C2	C3	H4	H5	N6	N7
C1		1.4683	1.4683	1.0809	1.0809	2.5922	2.5922
C2	1.4683		2.4400	2.0878	2.0878	1.1242	3.4448
C3	1.4683	2.4400		2.0878	2.0878	3.4448	1.1242
H4	1.0809	2.0878	2.0878		1.7518	3.1110	3.1110
H5	1.0809	2.0878	2.0878	1.7518		3.1110	3.1110
N6	2.5922	1.1242	3.4448	3.1110	3.1110		4.3454
N7	2.5922	3.4448	1.1242	3.1110	3.1110	4.3454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.250	C1	C3	N7	178.250
C2	C1	C3	112.380	C2	C1	H4	109.029
C2	C1	H5	109.029	C3	C1	H4	109.029
C3	C1	H5	109.029	H4	C1	H5	108.261

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HF/Def2TZVPP

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	0.206
2	C	-0.153
3	C	-0.153
4	H	0.140
5	H	0.140
6	N	-0.090
7	N	-0.090

	x	y	z	Total
	0.000	0.000	4.058	4.058
CHELPG
AIM
ESP

<r²>	119.062
(<r²>)^1/2	10.912

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)