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	hartrees
Energy at 0K	-148.626518
Energy at 298.15K	-148.628904
HF Energy	-148.626518
Nuclear repulsion energy	60.071330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3485	25.25
2	A	1312	1252	0.11
3	A	919	877	11.21
4	A	742	708	108.21
5	A	530	506	0.05
6	B	3651	3484	114.46
7	B	2281	2177	571.69
8	B	918	876	441.71
9	B	531	507	79.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
N2	0.000	1.221	-0.080
N3	0.000	-1.221	-0.080
H4	0.627	1.756	0.506
H5	-0.627	-1.756	0.506

	C1	N2	N3	H4	H5
C1		1.2246	1.2246	1.9273	1.9273
N2	1.2246		2.4412	1.0119	3.0978
N3	1.2246	2.4412		3.0978	1.0119
H4	1.9273	1.0119	3.0978		3.7289
H5	1.9273	3.0978	1.0119	3.7289

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.721		C1	N3	H5	118.721
N2	C1	N3	170.757

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: HSEh1PBE/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	0.638
2	N	-0.617
3	N	-0.617
4	H	0.298
5	H	0.298

	x	y	z	Total
	0.000	0.000	2.193	2.193
CHELPG
AIM
ESP

	x	y	z
x	1.824	0.389	0.000
y	0.389	5.876	0.000
z	0.000	0.000	1.794

<r²>	38.688
(<r²>)^1/2	6.220