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	hartrees
Energy at 0K	-224.729656
Energy at 298.15K	-224.731347
Nuclear repulsion energy	124.803621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2933	0.87
2	A₁	2420	2301	0.69
3	A₁	1466	1394	15.01
4	A₁	921	876	4.69
5	A₁	589	560	0.38
6	A₁	147	139	10.29
7	A₂	1256	1194	0.00
8	A₂	382	364	0.00
9	B₁	3129	2976	3.28
10	B₁	948	902	1.29
11	B₁	348	331	0.31
12	B₂	2416	2297	2.30
13	B₂	1362	1295	2.29
14	B₂	1011	962	6.37
15	B₂	379	361	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.837
C2	0.000	1.218	0.026
C3	0.000	-1.218	0.026
H4	0.882	0.000	1.489
H5	-0.882	0.000	1.489
N6	0.000	2.195	-0.594
N7	0.000	-2.195	-0.594

	C1	C2	C3	H4	H5	N6	N7
C1		1.4631	1.4631	1.0971	1.0971	2.6201	2.6201
C2	1.4631		2.4361	2.0979	2.0979	1.1572	3.4690
C3	1.4631	2.4361		2.0979	2.0979	3.4690	1.1572
H4	1.0971	2.0979	2.0979		1.7650	3.1518	3.1518
H5	1.0971	2.0979	2.0979	1.7650		3.1518	3.1518
N6	2.6201	1.1572	3.4690	3.1518	3.1518		4.3901
N7	2.6201	3.4690	1.1572	3.1518	3.1518	4.3901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.761	C1	C3	N7	178.761
C2	C1	C3	112.717	C2	C1	H4	109.218
C2	C1	H5	109.218	C3	C1	H4	109.218
C3	C1	H5	109.218	H4	C1	H5	107.095

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HSEh1PBE/6-31G*

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	-0.462
2	C	0.384
3	C	0.384
4	H	0.283
5	H	0.283
6	N	-0.436
7	N	-0.436

	x	y	z	Total
	0.000	0.000	3.751	3.751
CHELPG
AIM
ESP

<r²>	119.954
(<r²>)^1/2	10.952

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)