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	hartrees
Energy at 0K	-147.873538
Energy at 298.15K	-147.875815
HF Energy	-147.873538
Nuclear repulsion energy	60.064248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3484	27.69
2	A	1332	1277	0.00
3	A	741	710	1.23
4	A	690	662	200.75
5	A	532	510	10.88
6	B	3631	3481	249.14
7	B	2339	2242	512.37
8	B	746	716	597.15
9	B	551	528	130.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.014
N2	0.000	1.215	-0.068
N3	0.000	-1.215	-0.068
H4	0.568	1.889	0.435
H5	-0.568	-1.889	0.435

	C1	N2	N3	H4	H5
C1		1.2181	1.2181	2.0168	2.0168
N2	1.2181		2.4306	1.0145	3.1956
N3	1.2181	2.4306		3.1956	1.0145
H4	2.0168	1.0145	3.1956		3.9447
H5	2.0168	3.1956	1.0145	3.9447

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	128.977		C1	N3	H5	128.977
N2	C1	N3	172.263

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: M06-2X/3-21G

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	0.748
2	N	-0.707
3	N	-0.707
4	H	0.332
5	H	0.332

	x	y	z	Total
	0.000	0.000	2.335	2.335
CHELPG
AIM
ESP

	x	y	z
x	1.239	0.346	0.000
y	0.346	5.614	0.000
z	0.000	0.000	1.175

<r²>	38.978
(<r²>)^1/2	6.243