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	hartrees
Energy at 0K	-148.676876
Energy at 298.15K	-148.679234
HF Energy	-148.676876
Nuclear repulsion energy	59.807782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3473	20.18
2	A	1252	1238	0.02
3	A	895	885	10.81
4	A	691	684	83.60
5	A	526	520	0.61
6	B	3510	3471	116.11
7	B	2175	2151	581.10
8	B	893	883	400.19
9	B	530	524	64.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.027
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	3.1246
N3	1.2291	2.4482		3.1246	1.0183
H4	1.9453	1.0183	3.1246		3.7735
H5	1.9453	3.1246	1.0183	3.7735

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.609		C1	N3	H5	119.609
N2	C1	N3	169.658

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBEultrafine/aug-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	0.112
2	N	-0.200
3	N	-0.200
4	H	0.144
5	H	0.144

	x	y	z	Total
	0.000	0.000	1.882	1.882
CHELPG
AIM
ESP

	x	y	z
x	3.270	0.268	0.000
y	0.268	7.110	0.000
z	0.000	0.000	3.243

<r²>	39.343
(<r²>)^1/2	6.272