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	hartrees
Energy at 0K	-224.959591
Energy at 298.15K	-224.961275
Nuclear repulsion energy	125.320938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	2935	0.99
2	A₁	2387	2295	0.59
3	A₁	1435	1380	14.53
4	A₁	908	873	4.16
5	A₁	588	565	0.46
6	A₁	146	141	11.05
7	A₂	1239	1191	0.00
8	A₂	374	360	0.00
9	B₁	3092	2973	4.20
10	B₁	930	894	0.53
11	B₁	339	326	0.43
12	B₂	2382	2290	2.68
13	B₂	1335	1284	3.37
14	B₂	996	958	4.69
15	B₂	375	360	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.828
C2	0.000	1.217	0.023
C3	0.000	-1.217	0.023
H4	0.881	0.000	1.477
H5	-0.881	0.000	1.477
N6	0.000	2.192	-0.586
N7	0.000	-2.192	-0.586

	C1	C2	C3	H4	H5	N6	N7
C1		1.4596	1.4596	1.0938	1.0938	2.6082	2.6082
C2	1.4596		2.4345	2.0908	2.0908	1.1489	3.4627
C3	1.4596	2.4345		2.0908	2.0908	3.4627	1.1489
H4	1.0938	2.0908	2.0908		1.7612	3.1359	3.1359
H5	1.0938	2.0908	2.0908	1.7612		3.1359	3.1359
N6	2.6082	1.1489	3.4627	3.1359	3.1359		4.3830
N7	2.6082	3.4627	1.1489	3.1359	3.1359	4.3830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.511	C1	C3	N7	178.511
C2	C1	C3	113.017	C2	C1	H4	109.104
C2	C1	H5	109.104	C3	C1	H4	109.104
C3	C1	H5	109.104	H4	C1	H5	107.247

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3PW91/cc-pVTZ

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	-0.096
2	C	-0.069
3	C	-0.069
4	H	0.155
5	H	0.155
6	N	-0.038
7	N	-0.038

<r²>	118.901
(<r²>)^1/2	10.904

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)