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	hartrees
Energy at 0K	-224.902953
Energy at 298.15K	-224.904655
HF Energy	-224.902953
Nuclear repulsion energy	124.705369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2943	1.05
2	A₁	2421	2306	0.77
3	A₁	1449	1380	15.83
4	A₁	914	871	6.70
5	A₁	587	559	0.22
6	A₁	149	142	11.14
7	A₂	1260	1200	0.00
8	A₂	383	364	0.00
9	B₁	3142	2993	4.79
10	B₁	940	895	0.34
11	B₁	339	323	0.14
12	B₂	2418	2303	3.16
13	B₂	1364	1299	3.60
14	B₂	1003	955	8.69
15	B₂	375	358	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.841
C2	0.000	1.220	0.023
C3	0.000	-1.220	0.023
H4	0.885	0.000	1.484
H5	-0.885	0.000	1.484
N6	0.000	2.196	-0.593
N7	0.000	-2.196	-0.593

	C1	C2	C3	H4	H5	N6	N7
C1		1.4684	1.4684	1.0941	1.0941	2.6228	2.6228
C2	1.4684		2.4393	2.0988	2.0988	1.1547	3.4711
C3	1.4684	2.4393		2.0988	2.0988	3.4711	1.1547
H4	1.0941	2.0988	2.0988		1.7702	3.1497	3.1497
H5	1.0941	2.0988	2.0988	1.7702		3.1497	3.1497
N6	2.6228	1.1547	3.4711	3.1497	3.1497		4.3927
N7	2.6228	3.4711	1.1547	3.1497	3.1497	4.3927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.399	C1	C3	N7	178.399
C2	C1	C3	112.324	C2	C1	H4	109.109
C2	C1	H5	109.109	C3	C1	H4	109.109
C3	C1	H5	109.109	H4	C1	H5	107.986

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: wB97X-D/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	-0.245
2	C	0.278
3	C	0.278
4	H	0.256
5	H	0.256
6	N	-0.411
7	N	-0.411

	x	y	z	Total
	0.000	0.000	3.960	3.960
CHELPG
AIM
ESP

<r²>	120.854
(<r²>)^1/2	10.993

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)