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	hartrees
Energy at 0K	-224.940775
Energy at 298.15K	-224.942440
Nuclear repulsion energy	124.901342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2953	0.80
2	A₁	2400	2300	0.39
3	A₁	1419	1360	14.26
4	A₁	916	878	4.91
5	A₁	590	565	0.33
6	A₁	144	138	10.80
7	A₂	1228	1177	0.00
8	A₂	368	353	0.00
9	B₁	3132	3001	4.46
10	B₁	923	884	0.33
11	B₁	334	320	0.49
12	B₂	2397	2297	3.31
13	B₂	1323	1268	4.36
14	B₂	1003	961	5.15
15	B₂	367	352	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.849
C2	0.000	1.217	0.035
C3	0.000	-1.217	0.035
H4	0.886	0.000	1.498
H5	-0.886	0.000	1.498
N6	0.000	2.178	-0.608
N7	0.000	-2.178	-0.608

	C1	C2	C3	H4	H5	N6	N7
C1		1.4635	1.4635	1.0986	1.0986	2.6201	2.6201
C2	1.4635		2.4333	2.0988	2.0988	1.1566	3.4551
C3	1.4635	2.4333		2.0988	2.0988	3.4551	1.1566
H4	1.0986	2.0988	2.0988		1.7724	3.1564	3.1564
H5	1.0986	2.0988	2.0988	1.7724		3.1564	3.1564
N6	2.6201	1.1566	3.4551	3.1564	3.1564		4.3563
N7	2.6201	3.4551	1.1566	3.1564	3.1564	4.3563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	N7	180.000
C2	C1	C3	112.467	C2	C1	H4	109.176
C2	C1	H5	109.176	C3	C1	H4	109.176
C3	C1	H5	109.176	H4	C1	H5	107.547

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: mPW1PW91/aug-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	0.551
2	C	-0.056
3	C	-0.056
4	H	0.063
5	H	0.063
6	N	-0.282
7	N	-0.282

	x	y	z	Total
	0.000	0.000	3.957	3.957
CHELPG
AIM
ESP

<r²>	119.759
(<r²>)^1/2	10.943

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)