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	hartrees
Energy at 0K	-148.637477
Energy at 298.15K	-148.639897
HF Energy	-148.637477
Nuclear repulsion energy	59.993745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3619	24.41
2	A	1297	1297	0.00
3	A	938	938	10.33
4	A	732	732	87.28
5	A	540	540	0.22
6	B	3617	3617	143.41
7	B	2243	2243	686.26
8	B	938	938	404.09
9	B	543	543	72.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
N2	0.000	1.222	-0.081
N3	0.000	-1.222	-0.081
H4	0.629	1.748	0.518
H5	-0.629	-1.748	0.518

	C1	N2	N3	H4	H5
C1		1.2263	1.2263	1.9234	1.9234
N2	1.2263		2.4445	1.0149	3.0943
N3	1.2263	2.4445		3.0943	1.0149
H4	1.9234	1.0149	3.0943		3.7147
H5	1.9234	3.0943	1.0149	3.7147

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	117.925		C1	N3	H5	117.925
N2	C1	N3	170.725

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	0.369
2	N	-0.162
3	N	-0.162
4	H	-0.023
5	H	-0.023

	x	y	z	Total
	0.000	0.000	1.985	1.985
CHELPG
AIM
ESP

	x	y	z
x	3.164	0.258	0.000
y	0.258	6.826	0.000
z	0.000	0.000	3.139

<r²>	39.108
(<r²>)^1/2	6.254