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	hartrees
Energy at 0K	-147.788032
Energy at 298.15K	-147.790337
HF Energy	-147.788032
Nuclear repulsion energy	60.062304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3475	21.97
2	A	1320	1267	0.05
3	A	776	745	18.75
4	A	668	642	169.83
5	A	549	527	3.48
6	B	3620	3475	182.55
7	B	2342	2248	437.65
8	B	785	754	576.89
9	B	560	538	97.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
N2	0.000	1.216	-0.071
N3	0.000	-1.216	-0.071
H4	0.572	1.879	0.438
H5	-0.572	-1.879	0.438

	C1	N2	N3	H4	H5
C1		1.2190	1.2190	2.0085	2.0085
N2	1.2190		2.4314	1.0131	3.1881
N3	1.2190	2.4314		3.1881	1.0131
H4	2.0085	1.0131	3.1881		3.9284
H5	2.0085	3.1881	1.0131	3.9284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	128.028		C1	N3	H5	128.028
N2	C1	N3	171.553

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: HSEh1PBE/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	0.789
2	N	-0.726
3	N	-0.726
4	H	0.332
5	H	0.332

	x	y	z	Total
	0.000	0.000	2.279	2.279
CHELPG
AIM
ESP

	x	y	z
x	1.257	0.345	0.000
y	0.345	5.544	0.000
z	0.000	0.000	1.204

<r²>	38.856
(<r²>)^1/2	6.233