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	hartrees
Energy at 0K	-148.616145
Energy at 298.15K	-148.618474
HF Energy	-148.616145
Nuclear repulsion energy	59.469988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3522	3474	17.16
2	A	1257	1240	0.02
3	A	904	892	7.87
4	A	714	704	95.00
5	A	506	500	0.11
6	B	3524	3475	71.68
7	B	2203	2173	439.52
8	B	902	890	401.31
9	B	508	501	62.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.031
N2	0.000	1.232	-0.086
N3	0.000	-1.232	-0.086
H4	0.632	1.774	0.507
H5	-0.632	-1.774	0.507

	C1	N2	N3	H4	H5
C1		1.2376	1.2376	1.9422	1.9422
N2	1.2376		2.4642	1.0216	3.1282
N3	1.2376	2.4642		3.1282	1.0216
H4	1.9422	1.0216	3.1282		3.7660
H5	1.9422	3.1282	1.0216	3.7660

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.252		C1	N3	H5	118.252
N2	C1	N3	169.213

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBEultrafine/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	0.585
2	N	-0.573
3	N	-0.573
4	H	0.280
5	H	0.280

	x	y	z	Total
	0.000	0.000	2.092	2.092
CHELPG
AIM
ESP

	x	y	z
x	1.876	0.431	0.000
y	0.431	6.058	0.000
z	0.000	0.000	1.854

<r²>	39.206
(<r²>)^1/2	6.261