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	hartrees
Energy at 0K	-224.909401
Energy at 298.15K	-224.911087
Nuclear repulsion energy	124.761746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2957	0.78
2	A₁	2405	2312	0.82
3	A₁	1407	1352	14.56
4	A₁	917	882	4.45
5	A₁	586	563	0.18
6	A₁	146	140	9.20
7	A₂	1221	1174	0.00
8	A₂	377	363	0.00
9	B₁	3127	3005	4.56
10	B₁	916	880	0.59
11	B₁	343	330	0.06
12	B₂	2402	2309	2.57
13	B₂	1323	1272	4.52
14	B₂	1010	970	4.92
15	B₂	377	362	0.31

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	1.485
H5	-0.886	0.000	1.485
N6	0.000	2.199	-0.591
N7	0.000	-2.199	-0.591

	C1	C2	C3	H4	H5	N6	N7
C1		1.4617	1.4617	1.1004	1.1004	2.6194	2.6194
C2	1.4617		2.4376	2.0977	2.0977	1.1580	3.4727
C3	1.4617	2.4376		2.0977	2.0977	3.4727	1.1580
H4	1.1004	2.0977	2.0977		1.7718	3.1513	3.1513
H5	1.1004	2.0977	2.0977	1.7718		3.1513	3.1513
N6	2.6194	1.1580	3.4727	3.1513	3.1513		4.3973
N7	2.6194	3.4727	1.1580	3.1513	3.1513	4.3973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.698	C1	C3	N7	178.698
C2	C1	C3	112.995	C2	C1	H4	109.110
C2	C1	H5	109.110	C3	C1	H4	109.110
C3	C1	H5	109.110	H4	C1	H5	107.243

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B1B95/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	0.047
2	C	-0.059
3	C	-0.059
4	H	0.130
5	H	0.130
6	N	-0.094
7	N	-0.094

	x	y	z	Total
	0.000	0.000	3.624	3.624
CHELPG
AIM
ESP

<r²>	120.013
(<r²>)^1/2	10.955

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)