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	hartrees
Energy at 0K	-224.709396
Energy at 298.15K	-224.710971
Nuclear repulsion energy	123.747499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2944	0.45
2	A₁	2303	2272	0.25
3	A₁	1397	1378	14.13
4	A₁	885	873	3.61
5	A₁	563	556	0.11
6	A₁	139	137	9.02
7	A₂	1195	1178	0.00
8	A₂	363	358	0.00
9	B₁	3027	2986	2.73
10	B₁	900	887	1.11
11	B₁	332	327	0.08
12	B₂	2297	2266	1.07
13	B₂	1289	1272	1.90
14	B₂	971	958	3.43
15	B₂	360	355	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.840
C2	0.000	1.225	0.028
C3	0.000	-1.225	0.028
H4	0.888	0.000	1.498
H5	-0.888	0.000	1.498
N6	0.000	2.216	-0.598
N7	0.000	-2.216	-0.598

	C1	C2	C3	H4	H5	N6	N7
C1		1.4698	1.4698	1.1057	1.1057	2.6413	2.6413
C2	1.4698		2.4509	2.1097	2.1097	1.1717	3.4976
C3	1.4698	2.4509		2.1097	2.1097	3.4976	1.1717
H4	1.1057	2.1097	2.1097		1.7767	3.1769	3.1769
H5	1.1057	2.1097	2.1097	1.7767		3.1769	3.1769
N6	2.6413	1.1717	3.4976	3.1769	3.1769		4.4310
N7	2.6413	3.4976	1.1717	3.1769	3.1769	4.4310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.824	C1	C3	N7	178.824
C2	C1	C3	112.981	C2	C1	H4	109.190
C2	C1	H5	109.190	C3	C1	H4	109.190
C3	C1	H5	109.190	H4	C1	H5	106.920

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: PBEPBE/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	-0.343
2	C	0.370
3	C	0.370
4	H	0.228
5	H	0.228
6	N	-0.426
7	N	-0.426

	x	y	z	Total
	0.000	0.000	3.636	3.636
CHELPG
AIM
ESP

<r²>	121.539
(<r²>)^1/2	11.024

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)