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	hartrees
Energy at 0K	-148.557871
Energy at 298.15K	-148.560073
HF Energy	-148.557871
Nuclear repulsion energy	59.203992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3521	10.18
2	A	1254	1237	0.03
3	A	778	768	18.64
4	A	640	632	157.69
5	A	496	489	0.05
6	B	3573	3524	125.33
7	B	2229	2198	412.74
8	B	782	772	544.18
9	B	496	489	47.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.048
N2	0.000	1.233	-0.081
N3	0.000	-1.233	-0.081
H4	0.570	1.907	0.426
H5	-0.570	-1.907	0.426

	C1	N2	N3	H4	H5
C1		1.2398	1.2398	2.0262	2.0262
N2	1.2398		2.4661	1.0182	3.2315
N3	1.2398	2.4661		3.2315	1.0182
H4	2.0262	1.0182	3.2315		3.9811
H5	2.0262	3.2315	1.0182	3.9811

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	127.345		C1	N3	H5	127.345
N2	C1	N3	168.082

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/6-31G

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	0.392
2	N	-0.518
3	N	-0.518
4	H	0.322
5	H	0.322

	x	y	z	Total
	0.000	0.000	2.261	2.261
CHELPG
AIM
ESP

	x	y	z
x	1.540	0.324	0.000
y	0.324	6.298	0.000
z	0.000	0.000	1.535

<r²>	39.813
(<r²>)^1/2	6.310