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	hartrees
Energy at 0K	-224.898370
Energy at 298.15K	-224.900056
Nuclear repulsion energy	124.522635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	2955	0.67
2	A₁	2391	2307	0.80
3	A₁	1409	1359	14.97
4	A₁	914	882	4.45
5	A₁	586	565	0.17
6	A₁	147	142	9.29
7	A₂	1223	1180	0.00
8	A₂	377	364	0.00
9	B₁	3112	3003	4.47
10	B₁	918	886	0.65
11	B₁	343	331	0.06
12	B₂	2387	2303	2.51
13	B₂	1324	1278	4.22
14	B₂	1005	970	5.12
15	B₂	377	363	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.834
C2	0.000	1.221	0.026
C3	0.000	-1.221	0.026
H4	0.888	0.000	1.488
H5	-0.888	0.000	1.488
N6	0.000	2.203	-0.592
N7	0.000	-2.203	-0.592

	C1	C2	C3	H4	H5	N6	N7
C1		1.4644	1.4644	1.1028	1.1028	2.6243	2.6243
C2	1.4644		2.4428	2.1019	2.1019	1.1600	3.4800
C3	1.4644	2.4428		2.1019	2.1019	3.4800	1.1600
H4	1.1028	2.1019	2.1019		1.7752	3.1573	3.1573
H5	1.1028	2.1019	2.1019	1.7752		3.1573	3.1573
N6	2.6243	1.1600	3.4800	3.1573	3.1573		4.4068
N7	2.6243	3.4800	1.1600	3.1573	3.1573	4.4068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.684	C1	C3	N7	178.684
C2	C1	C3	113.038	C2	C1	H4	109.110
C2	C1	H5	109.110	C3	C1	H4	109.110
C3	C1	H5	109.110	H4	C1	H5	107.195

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3PW91/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	0.021
2	C	-0.043
3	C	-0.043
4	H	0.141
5	H	0.141
6	N	-0.108
7	N	-0.108

	x	y	z	Total
	0.000	0.000	3.655	3.655
CHELPG
AIM
ESP

<r²>	119.772
(<r²>)^1/2	10.944

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)