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	hartrees
Energy at 0K	-224.719752
Energy at 298.15K	-224.721302
Nuclear repulsion energy	123.694902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2951	0.84
2	A₁	2294	2268	0.31
3	A₁	1392	1376	16.02
4	A₁	881	871	4.73
5	A₁	560	554	0.00
6	A₁	138	137	9.56
7	A₂	1195	1181	0.00
8	A₂	356	352	0.00
9	B₁	3028	2994	4.40
10	B₁	895	885	0.33
11	B₁	324	321	0.00
12	B₂	2288	2262	2.10
13	B₂	1288	1273	2.64
14	B₂	970	959	3.70
15	B₂	353	349	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.837
C2	0.000	1.226	0.026
C3	0.000	-1.226	0.026
H4	0.889	0.000	1.494
H5	-0.889	0.000	1.494
N6	0.000	2.220	-0.595
N7	0.000	-2.220	-0.595

	C1	C2	C3	H4	H5	N6	N7
C1		1.4703	1.4703	1.1057	1.1057	2.6420	2.6420
C2	1.4703		2.4529	2.1095	2.1095	1.1719	3.5021
C3	1.4703	2.4529		2.1095	2.1095	3.5021	1.1719
H4	1.1057	2.1095	2.1095		1.7787	3.1757	3.1757
H5	1.1057	2.1095	2.1095	1.7787		3.1757	3.1757
N6	2.6420	1.1719	3.5021	3.1757	3.1757		4.4400
N7	2.6420	3.5021	1.1719	3.1757	3.1757	4.4400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.557	C1	C3	N7	178.557
C2	C1	C3	113.061	C2	C1	H4	109.130
C2	C1	H5	109.130	C3	C1	H4	109.130
C3	C1	H5	109.130	H4	C1	H5	107.086

All results from a given calculation for C₃H₂N₂ (Malononitrile)

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

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	-0.310
2	C	0.317
3	C	0.317
4	H	0.257
5	H	0.257
6	N	-0.419
7	N	-0.419

	x	y	z	Total
	0.000	0.000	3.835	3.835
CHELPG
AIM
ESP

<r²>	122.473
(<r²>)^1/2	11.067

All results from a given calculation for C3H2N2 (Malononitrile)

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

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)