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	hartrees
Energy at 0K	-224.884425
Energy at 298.15K	-224.886099
Nuclear repulsion energy	124.628936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	2940	0.67
2	A₁	2399	2299	0.63
3	A₁	1444	1384	14.70
4	A₁	912	874	4.72
5	A₁	583	559	0.33
6	A₁	146	140	10.27
7	A₂	1238	1186	0.00
8	A₂	379	363	0.00
9	B₁	3114	2984	3.28
10	B₁	934	895	1.16
11	B₁	344	330	0.26
12	B₂	2394	2295	2.05
13	B₂	1341	1286	2.35
14	B₂	1000	958	6.02
15	B₂	375	360	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.836
C2	0.000	1.220	0.026
C3	0.000	-1.220	0.026
H4	0.883	0.000	1.486
H5	-0.883	0.000	1.486
N6	0.000	2.201	-0.593
N7	0.000	-2.201	-0.593

	C1	C2	C3	H4	H5	N6	N7
C1		1.4647	1.4647	1.0969	1.0969	2.6235	2.6235
C2	1.4647		2.4409	2.0982	2.0982	1.1590	3.4767
C3	1.4647	2.4409		2.0982	2.0982	3.4767	1.1590
H4	1.0969	2.0982	2.0982		1.7657	3.1536	3.1536
H5	1.0969	2.0982	2.0982	1.7657		3.1536	3.1536
N6	2.6235	1.1590	3.4767	3.1536	3.1536		4.4016
N7	2.6235	3.4767	1.1590	3.1536	3.1536	4.4016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.673	C1	C3	N7	178.673
C2	C1	C3	112.869	C2	C1	H4	109.154
C2	C1	H5	109.154	C3	C1	H4	109.154
C3	C1	H5	109.154	H4	C1	H5	107.198

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3PW91/6-31G**

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	-0.347
2	C	0.377
3	C	0.377
4	H	0.242
5	H	0.242
6	N	-0.446
7	N	-0.446

	x	y	z	Total
	0.000	0.000	3.747	3.747
CHELPG
AIM
ESP

<r²>	119.592
(<r²>)^1/2	10.936

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)