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	hartrees
Energy at 0K	-148.616144
Energy at 298.15K	-148.618473
HF Energy	-148.616144
Nuclear repulsion energy	59.466155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3472	17.11
2	A	1256	1239	0.01
3	A	904	892	7.58
4	A	714	704	95.55
5	A	507	500	0.12
6	B	3521	3473	71.77
7	B	2203	2173	439.47
8	B	902	890	401.54
9	B	509	502	62.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.031
N2	0.000	1.232	-0.085
N3	0.000	-1.232	-0.085
H4	0.633	1.774	0.506
H5	-0.633	-1.774	0.506

	C1	N2	N3	H4	H5
C1		1.2377	1.2377	1.9425	1.9425
N2	1.2377		2.4644	1.0217	3.1284
N3	1.2377	2.4644		3.1284	1.0217
H4	1.9425	1.0217	3.1284		3.7668
H5	1.9425	3.1284	1.0217	3.7668

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.263		C1	N3	H5	118.263
N2	C1	N3	169.243

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/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	0.586
2	N	-0.573
3	N	-0.573
4	H	0.280
5	H	0.280

	x	y	z	Total
	0.000	0.000	2.089	2.089
CHELPG
AIM
ESP

	x	y	z
x	1.878	0.432	0.000
y	0.432	6.059	0.000
z	0.000	0.000	1.853

<r²>	39.210
(<r²>)^1/2	6.262