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	hartrees
Energy at 0K	-224.929508
Energy at 298.15K	-224.931215
Nuclear repulsion energy	124.748026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2955	0.85
2	A₁	2414	2313	0.93
3	A₁	1417	1358	15.15
4	A₁	922	883	4.60
5	A₁	591	566	0.21
6	A₁	148	142	9.48
7	A₂	1230	1179	0.00
8	A₂	381	365	0.00
9	B₁	3134	3004	4.93
10	B₁	924	886	0.67
11	B₁	346	331	0.08
12	B₂	2411	2310	2.88
13	B₂	1334	1278	4.39
14	B₂	1013	971	5.40
15	B₂	380	364	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
C2	0.000	1.219	0.026
C3	0.000	-1.219	0.026
H4	0.886	0.000	1.486
H5	-0.886	0.000	1.486
N6	0.000	2.199	-0.591
N7	0.000	-2.199	-0.591

	C1	C2	C3	H4	H5	N6	N7
C1		1.4624	1.4624	1.1009	1.1009	2.6198	2.6198
C2	1.4624		2.4386	2.0988	2.0988	1.1575	3.4733
C3	1.4624	2.4386		2.0988	2.0988	3.4733	1.1575
H4	1.1009	2.0988	2.0988		1.7729	3.1520	3.1520
H5	1.1009	2.0988	2.0988	1.7729		3.1520	3.1520
N6	2.6198	1.1575	3.4733	3.1520	3.1520		4.3976
N7	2.6198	3.4733	1.1575	3.1520	3.1520	4.3976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.684	C1	C3	N7	178.684
C2	C1	C3	112.972	C2	C1	H4	109.113
C2	C1	H5	109.113	C3	C1	H4	109.113
C3	C1	H5	109.113	H4	C1	H5	107.256

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: mPW1PW91/cc-pVDZ

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	0.023
2	C	-0.039
3	C	-0.039
4	H	0.141
5	H	0.141
6	N	-0.114
7	N	-0.114

	x	y	z	Total
	0.000	0.000	3.669	3.669
CHELPG
AIM
ESP

<r²>	119.386
(<r²>)^1/2	10.926

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)