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	hartrees
Energy at 0K	-224.364919
Energy at 298.15K	-224.366539
HF Energy	-223.641169
Nuclear repulsion energy	123.981123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	2957	0.01
2	A₁	2360	2222	0.05
3	A₁	1510	1422	9.15
4	A₁	913	860	6.92
5	A₁	576	543	0.26
6	A₁	144	136	10.54
7	A₂	1273	1199	0.00
8	A₂	355	334	0.00
9	B₁	3192	3005	0.69
10	B₁	968	911	0.07
11	B₁	328	309	0.63
12	B₂	2361	2223	0.39
13	B₂	1386	1305	4.59
14	B₂	1005	947	7.65
15	B₂	354	333	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.850
C2	0.000	1.224	0.026
C3	0.000	-1.224	0.026
H4	0.882	0.000	1.492
H5	-0.882	0.000	1.492
N6	0.000	2.209	-0.600
N7	0.000	-2.209	-0.600

	C1	C2	C3	H4	H5	N6	N7
C1		1.4754	1.4754	1.0910	1.0910	2.6419	2.6419
C2	1.4754		2.4484	2.1036	2.1036	1.1667	3.4896
C3	1.4754	2.4484		2.1036	2.1036	3.4896	1.1667
H4	1.0910	2.1036	2.1036		1.7632	3.1674	3.1674
H5	1.0910	2.1036	2.1036	1.7632		3.1674	3.1674
N6	2.6419	1.1667	3.4896	3.1674	3.1674		4.4177
N7	2.6419	3.4896	1.1667	3.1674	3.1674	4.4177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.514	C1	C3	N7	178.514
C2	C1	C3	112.146	C2	C1	H4	109.195
C2	C1	H5	109.195	C3	C1	H4	109.195
C3	C1	H5	109.195	H4	C1	H5	107.818

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: QCISD/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	-0.258
2	C	0.312
3	C	0.312
4	H	0.241
5	H	0.241
6	N	-0.424
7	N	-0.424

<r²>	121.900
(<r²>)^1/2	11.041

All results from a given calculation for C3H2N2 (Malononitrile)

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

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)