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	hartrees
Energy at 0K	-148.860054
Energy at 298.15K	-148.862458
HF Energy	-148.860054
Nuclear repulsion energy	60.323623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3484	23.81
2	A	1289	1249	0.00
3	A	917	888	14.26
4	A	716	693	89.76
5	A	545	528	0.44
6	B	3593	3481	149.27
7	B	2217	2148	704.40
8	B	915	887	444.82
9	B	548	531	72.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
N2	0.000	1.214	-0.079
N3	0.000	-1.214	-0.079
H4	0.613	1.771	0.498
H5	-0.613	-1.771	0.498

	C1	N2	N3	H4	H5
C1		1.2180	1.2180	1.9345	1.9345
N2	1.2180		2.4283	1.0094	3.1016
N3	1.2180	2.4283		3.1016	1.0094
H4	1.9345	1.0094	3.1016		3.7479
H5	1.9345	3.1016	1.0094	3.7479

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	120.282		C1	N3	H5	120.282
N2	C1	N3	170.855

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.563
2	N	-0.619
3	N	-0.619
4	H	0.338
5	H	0.338

	x	y	z	Total
	0.000	0.000	1.940	1.940
CHELPG
AIM
ESP

	x	y	z
x	3.178	0.245	0.000
y	0.245	6.881	0.000
z	0.000	0.000	3.151

<r²>	38.912
(<r²>)^1/2	6.238