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	hartrees
Energy at 0K	-148.624256
Energy at 298.15K	-148.626625
HF Energy	-148.624256
Nuclear repulsion energy	59.649673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3484	20.74
2	A	1253	1240	0.01
3	A	905	896	8.30
4	A	714	707	84.58
5	A	527	522	0.17
6	B	3520	3484	85.86
7	B	2202	2180	440.50
8	B	899	890	386.36
9	B	537	531	64.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
N2	0.000	1.228	-0.083
N3	0.000	-1.228	-0.083
H4	0.630	1.771	0.507
H5	-0.630	-1.771	0.507

	C1	N2	N3	H4	H5
C1		1.2332	1.2332	1.9408	1.9408
N2	1.2332		2.4567	1.0199	3.1216
N3	1.2332	2.4567		3.1216	1.0199
H4	1.9408	1.0199	3.1216		3.7602
H5	1.9408	3.1216	1.0199	3.7602

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.635		C1	N3	H5	118.635
N2	C1	N3	169.865

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.469
2	N	-0.510
3	N	-0.510
4	H	0.275
5	H	0.275

	x	y	z	Total
	0.000	0.000	1.916	1.916
CHELPG
AIM
ESP

	x	y	z
x	2.237	0.420	0.000
y	0.420	6.062	0.000
z	0.000	0.000	2.196

<r²>	39.017
(<r²>)^1/2	6.246