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	hartrees
Energy at 0K	-224.047163
Energy at 298.15K	-224.048551
HF Energy	-223.518444
Nuclear repulsion energy	121.939069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2919	0.15
2	A₁	2104	1999	2.79
3	A₁	1536	1459	14.40
4	A₁	874	830	7.52
5	A₁	541	514	0.03
6	A₁	131	125	8.86
7	A₂	1280	1216	0.00
8	A₂	301	286	0.00
9	B₁	3117	2961	0.13
10	B₁	996	946	0.01
11	B₁	279	265	0.02
12	B₂	2110	2004	9.41
13	B₂	1398	1328	0.35
14	B₂	973	925	6.85
15	B₂	304	289	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.852
C2	0.000	1.234	0.028
C3	0.000	-1.234	0.028
H4	0.885	0.000	1.506
H5	-0.885	0.000	1.506
N6	0.000	2.255	-0.604
N7	0.000	-2.255	-0.604

	C1	C2	C3	H4	H5	N6	N7
C1		1.4840	1.4840	1.1003	1.1003	2.6842	2.6842
C2	1.4840		2.4683	2.1192	2.1192	1.2006	3.5456
C3	1.4840	2.4683		2.1192	2.1192	3.5456	1.2006
H4	1.1003	2.1192	2.1192		1.7695	3.2127	3.2127
H5	1.1003	2.1192	2.1192	1.7695		3.2127	3.2127
N6	2.6842	1.2006	3.5456	3.2127	3.2127		4.5092
N7	2.6842	3.5456	1.2006	3.2127	3.2127	4.5092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.061	C1	C3	N7	178.061
C2	C1	C3	112.534	C2	C1	H4	109.278
C2	C1	H5	109.278	C3	C1	H4	109.278
C3	C1	H5	109.278	H4	C1	H5	107.041

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2=FULL/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	-0.297
2	C	0.172
3	C	0.172
4	H	0.288
5	H	0.288
6	N	-0.312
7	N	-0.312

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)