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	hartrees
Energy at 0K	-148.672853
Energy at 298.15K	-148.675216
HF Energy	-148.672853
Nuclear repulsion energy	59.810854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3485	19.49
2	A	1252	1243	0.01
3	A	904	898	9.46
4	A	701	696	85.45
5	A	525	521	0.47
6	B	3509	3484	95.33
7	B	2187	2171	508.92
8	B	902	896	398.22
9	B	527	524	65.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
N2	0.000	1.225	-0.083
N3	0.000	-1.225	-0.083
H4	0.625	1.772	0.506
H5	-0.625	-1.772	0.506

	C1	N2	N3	H4	H5
C1		1.2293	1.2293	1.9398	1.9398
N2	1.2293		2.4492	1.0186	3.1174
N3	1.2293	2.4492		3.1174	1.0186
H4	1.9398	1.0186	3.1174		3.7581
H5	1.9398	3.1174	1.0186	3.7581

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.001		C1	N3	H5	119.001
N2	C1	N3	169.950

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.114
2	N	-0.231
3	N	-0.231
4	H	0.174
5	H	0.174

	x	y	z	Total
	0.000	0.000	1.940	1.940
CHELPG
AIM
ESP

	x	y	z
x	2.551	0.336	0.000
y	0.336	6.389	0.000
z	0.000	0.000	2.526

<r²>	39.097
(<r²>)^1/2	6.253