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	hartrees
Energy at 0K	-148.672852
Energy at 298.15K	-148.675213
HF Energy	-148.672852
Nuclear repulsion energy	59.812711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3485	19.53
2	A	1252	1243	0.01
3	A	903	896	9.66
4	A	700	695	85.27
5	A	525	521	0.48
6	B	3509	3485	95.80
7	B	2187	2172	509.12
8	B	901	895	398.63
9	B	527	523	65.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
N2	0.000	1.224	-0.083
N3	0.000	-1.224	-0.083
H4	0.623	1.773	0.506
H5	-0.623	-1.773	0.506

	C1	N2	N3	H4	H5
C1		1.2292	1.2292	1.9404	1.9404
N2	1.2292		2.4489	1.0185	3.1182
N3	1.2292	2.4489		3.1182	1.0185
H4	1.9404	1.0185	3.1182		3.7596
H5	1.9404	3.1182	1.0185	3.7596

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.076		C1	N3	H5	119.076
N2	C1	N3	169.893

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/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	0.114
2	N	-0.231
3	N	-0.231
4	H	0.174
5	H	0.174

	x	y	z	Total
	0.000	0.000	1.941	1.941
CHELPG
AIM
ESP

	x	y	z
x	2.549	0.335	0.000
y	0.335	6.390	0.000
z	0.000	0.000	2.526

<r²>	39.097
(<r²>)^1/2	6.253