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	hartrees
Energy at 0K	-224.353421
Energy at 298.15K	-224.355017
HF Energy	-223.649555
Nuclear repulsion energy	123.127287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2965	0.06
2	A₁	2194	2090	2.01
3	A₁	1446	1377	11.43
4	A₁	907	864	4.90
5	A₁	572	544	0.04
6	A₁	141	135	8.52
7	A₂	1244	1185	0.00
8	A₂	349	332	0.00
9	B₁	3173	3023	2.81
10	B₁	934	890	0.08
11	B₁	323	308	0.05
12	B₂	2201	2096	7.32
13	B₂	1338	1275	4.04
14	B₂	999	952	4.21
15	B₂	354	337	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
C2	0.000	1.223	0.034
C3	0.000	-1.223	0.034
H4	0.891	0.000	1.509
H5	-0.891	0.000	1.509
N6	0.000	2.215	-0.613
N7	0.000	-2.215	-0.613

	C1	C2	C3	H4	H5	N6	N7
C1		1.4748	1.4748	1.1027	1.1027	2.6593	2.6593
C2	1.4748		2.4459	2.1127	2.1127	1.1846	3.4984
C3	1.4748	2.4459		2.1127	2.1127	3.4984	1.1846
H4	1.1027	2.1127	2.1127		1.7810	3.1941	3.1941
H5	1.1027	2.1127	2.1127	1.7810		3.1941	3.1941
N6	2.6593	1.1846	3.4984	3.1941	3.1941		4.4303
N7	2.6593	3.4984	1.1846	3.1941	3.1941	4.4303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.131	C1	C3	N7	179.131
C2	C1	C3	112.036	C2	C1	H4	109.248
C2	C1	H5	109.248	C3	C1	H4	109.248
C3	C1	H5	109.248	H4	C1	H5	107.715

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: MP2/cc-pVDZ

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	0.068
2	C	-0.024
3	C	-0.024
4	H	0.147
5	H	0.147
6	N	-0.156
7	N	-0.156

	x	y	z	Total
	0.000	0.000	3.621	3.621
CHELPG
AIM
ESP

<r²>	122.269
(<r²>)^1/2	11.058

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)