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	hartrees
Energy at 0K	-148.677089
Energy at 298.15K	-148.679437
HF Energy	-148.677089
Nuclear repulsion energy	59.808345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3511	19.94
2	A	1252	1252	0.02
3	A	896	896	10.80
4	A	691	691	83.44
5	A	526	526	0.62
6	B	3510	3510	116.03
7	B	2173	2173	579.02
8	B	894	894	400.15
9	B	530	530	64.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
N2	0.000	1.224	-0.083
N3	0.000	-1.224	-0.083
H4	0.620	1.782	0.501
H5	-0.620	-1.782	0.501

	C1	N2	N3	H4	H5
C1		1.2291	1.2291	1.9453	1.9453
N2	1.2291		2.4482	1.0183	3.1245
N3	1.2291	2.4482		3.1245	1.0183
H4	1.9453	1.0183	3.1245		3.7735
H5	1.9453	3.1245	1.0183	3.7735

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.604		C1	N3	H5	119.604
N2	C1	N3	169.642

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/daug-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	0.080
2	N	-0.491
3	N	-0.491
4	H	0.451
5	H	0.451

	x	y	z	Total
	0.000	0.000	1.882	1.882
CHELPG
AIM
ESP

	x	y	z
x	3.296	0.264	0.000
y	0.264	7.116	0.000
z	0.000	0.000	3.271

<r²>	39.340
(<r²>)^1/2	6.272