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	hartrees
Energy at 0K	-224.838550
Energy at 298.15K	-224.840264
Nuclear repulsion energy	124.325772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2918	0.45
2	A₁	2369	2243	0.73
3	A₁	1499	1419	24.42
4	A₁	919	870	7.40
5	A₁	594	562	0.00
6	A₁	150	142	8.82
7	A₂	1286	1218	0.00
8	A₂	381	361	0.00
9	B₁	3129	2962	2.57
10	B₁	981	929	0.71
11	B₁	347	328	0.18
12	B₂	2366	2240	3.00
13	B₂	1392	1318	0.05
14	B₂	1025	971	10.83
15	B₂	372	352	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
C2	0.000	1.220	0.028
C3	0.000	-1.220	0.028
H4	0.879	0.000	1.488
H5	-0.879	0.000	1.488
N6	0.000	2.208	-0.594
N7	0.000	-2.208	-0.594

	C1	C2	C3	H4	H5	N6	N7
C1		1.4615	1.4615	1.0966	1.0966	2.6289	2.6289
C2	1.4615		2.4404	2.0959	2.0959	1.1675	3.4845
C3	1.4615	2.4404		2.0959	2.0959	3.4845	1.1675
H4	1.0966	2.0959	2.0959		1.7587	3.1595	3.1595
H5	1.0966	2.0959	2.0959	1.7587		3.1595	3.1595
N6	2.6289	1.1675	3.4845	3.1595	3.1595		4.4167
N7	2.6289	3.4845	1.1675	3.1595	3.1595	4.4167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.781	C1	C3	N7	178.781
C2	C1	C3	113.206	C2	C1	H4	109.202
C2	C1	H5	109.202	C3	C1	H4	109.202
C3	C1	H5	109.202	H4	C1	H5	106.616

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: mPW1PW91/6-31G

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	-0.403
2	C	0.188
3	C	0.188
4	H	0.283
5	H	0.283
6	N	-0.269
7	N	-0.269

	x	y	z	Total
	0.000	0.000	3.834	3.834
CHELPG
AIM
ESP

<r²>	121.116
(<r²>)^1/2	11.005

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)