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	hartrees
Energy at 0K	-224.722746
Energy at 298.15K	-224.724332
Nuclear repulsion energy	123.652717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2978	2960	0.41
2	A₁	2296	2283	0.35
3	A₁	1357	1349	14.52
4	A₁	887	882	3.51
5	A₁	566	562	0.01
6	A₁	140	139	7.99
7	A₂	1179	1172	0.00
8	A₂	362	360	0.00
9	B₁	3022	3005	3.62
10	B₁	883	878	0.52
11	B₁	330	328	0.00
12	B₂	2291	2278	1.35
13	B₂	1272	1264	3.19
14	B₂	976	971	2.91
15	B₂	362	359	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.838
C2	0.000	1.226	0.028
C3	0.000	-1.226	0.028
H4	0.893	0.000	1.499
H5	-0.893	0.000	1.499
N6	0.000	2.218	-0.598
N7	0.000	-2.218	-0.598

	C1	C2	C3	H4	H5	N6	N7
C1		1.4694	1.4694	1.1116	1.1116	2.6419	2.6419
C2	1.4694		2.4525	2.1133	2.1133	1.1726	3.5004
C3	1.4694	2.4525		2.1133	2.1133	3.5004	1.1726
H4	1.1116	2.1133	2.1133		1.7867	3.1803	3.1803
H5	1.1116	2.1133	2.1133	1.7867		3.1803	3.1803
N6	2.6419	1.1726	3.5004	3.1803	3.1803		4.4355
N7	2.6419	3.5004	1.1726	3.1803	3.1803	4.4355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.827	C1	C3	N7	178.827
C2	C1	C3	113.126	C2	C1	H4	109.141
C2	C1	H5	109.141	C3	C1	H4	109.141
C3	C1	H5	109.141	H4	C1	H5	106.966

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: PBEPBE/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	0.029
2	C	-0.056
3	C	-0.056
4	H	0.128
5	H	0.128
6	N	-0.086
7	N	-0.086

	x	y	z	Total
	0.000	0.000	3.534	3.534
CHELPG
AIM
ESP

<r²>	121.684
(<r²>)^1/2	11.031

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)