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	hartrees
Energy at 0K	-224.314489
Energy at 298.15K	-224.316314
Nuclear repulsion energy	125.443885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3185	0.16
2	A₁	2494	2494	0.28
3	A₁	1522	1522	11.47
4	A₁	944	944	7.66
5	A₁	615	615	0.81
6	A₁	157	157	11.47
7	A₂	1305	1305	0.00
8	A₂	397	397	0.00
9	B₁	3233	3233	2.05
10	B₁	990	990	0.08
11	B₁	363	363	0.57
12	B₂	2491	2491	0.52
13	B₂	1416	1416	5.90
14	B₂	1033	1033	10.77
15	B₂	399	399	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.841
C2	0.000	1.218	0.023
C3	0.000	-1.218	0.023
H4	0.880	0.000	1.479
H5	-0.880	0.000	1.479
N6	0.000	2.182	-0.592
N7	0.000	-2.182	-0.592

	C1	C2	C3	H4	H5	N6	N7
C1		1.4672	1.4672	1.0872	1.0872	2.6102	2.6102
C2	1.4672		2.4366	2.0925	2.0925	1.1432	3.4555
C3	1.4672	2.4366		2.0925	2.0925	3.4555	1.1432
H4	1.0872	2.0925	2.0925		1.7598	3.1344	3.1344
H5	1.0872	2.0925	2.0925	1.7598		3.1344	3.1344
N6	2.6102	1.1432	3.4555	3.1344	3.1344		4.3642
N7	2.6102	3.4555	1.1432	3.1344	3.1344	4.3642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.664	C1	C3	N7	178.664
C2	C1	C3	112.269	C2	C1	H4	109.105
C2	C1	H5	109.105	C3	C1	H4	109.105
C3	C1	H5	109.105	H4	C1	H5	108.062

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: CISD/6-311G**

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	-0.043
2	C	0.116
3	C	0.116
4	H	0.203
5	H	0.203
6	N	-0.298
7	N	-0.298

<r²>	119.820
(<r²>)^1/2	10.946

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: CISD/6-311G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)