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	hartrees
Energy at 0K	-224.381695
Energy at 298.15K	-224.383261
HF Energy	-223.642087
Nuclear repulsion energy	123.742631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	2953	0.31
2	A₁	2213	2079	1.21
3	A₁	1498	1407	11.15
4	A₁	913	857	6.64
5	A₁	571	536	0.02
6	A₁	142	133	10.18
7	A₂	1266	1189	0.00
8	A₂	339	319	0.00
9	B₁	3203	3009	3.26
10	B₁	955	897	0.00
11	B₁	314	295	0.05
12	B₂	2219	2084	4.43
13	B₂	1372	1288	4.47
14	B₂	1003	942	5.55
15	B₂	345	324	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.849
C2	0.000	1.216	0.029
C3	0.000	-1.216	0.029
H4	0.881	0.000	1.491
H5	-0.881	0.000	1.491
N6	0.000	2.214	-0.601
N7	0.000	-2.214	-0.601

	C1	C2	C3	H4	H5	N6	N7
C1		1.4668	1.4668	1.0901	1.0901	2.6463	2.6463
C2	1.4668		2.4324	2.0959	2.0959	1.1798	3.4873
C3	1.4668	2.4324		2.0959	2.0959	3.4873	1.1798
H4	1.0901	2.0959	2.0959		1.7622	3.1706	3.1706
H5	1.0901	2.0959	2.0959	1.7622		3.1706	3.1706
N6	2.6463	1.1798	3.4873	3.1706	3.1706		4.4277
N7	2.6463	3.4873	1.1798	3.1706	3.1706	4.4277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.266	C1	C3	N7	178.266
C2	C1	C3	112.016	C2	C1	H4	109.221
C2	C1	H5	109.221	C3	C1	H4	109.221
C3	C1	H5	109.221	H4	C1	H5	107.848

All results from a given calculation for C₃H₂N₂ (Malononitrile)

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

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	-0.016
2	C	0.116
3	C	0.116
4	H	0.241
5	H	0.241
6	N	-0.350
7	N	-0.350

<r²>	121.526
(<r²>)^1/2	11.024

All results from a given calculation for C3H2N2 (Malononitrile)

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

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)