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	hartrees
Energy at 0K	-148.663101
Energy at 298.15K	-148.665478
HF Energy	-148.663101
Nuclear repulsion energy	60.393836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3498	29.31
2	A	1315	1262	0.06
3	A	863	828	10.77
4	A	719	690	120.42
5	A	542	520	0.60
6	B	3643	3496	164.15
7	B	2274	2182	693.30
8	B	865	830	440.52
9	B	544	522	99.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.015
N2	0.000	1.213	-0.077
N3	0.000	-1.213	-0.077
H4	0.614	1.772	0.496
H5	-0.614	-1.772	0.496

	C1	N2	N3	H4	H5
C1		1.2161	1.2161	1.9359	1.9359
N2	1.2161		2.4252	1.0094	3.1004
N3	1.2161	2.4252		3.1004	1.0094
H4	1.9359	1.0094	3.1004		3.7504
H5	1.9359	3.1004	1.0094	3.7504

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	120.602		C1	N3	H5	120.602
N2	C1	N3	171.266

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBE1PBE/TZVP

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	0.218
2	N	-0.348
3	N	-0.348
4	H	0.239
5	H	0.239

	x	y	z	Total
	0.000	0.000	2.237	2.237
CHELPG
AIM
ESP

	x	y	z
x	2.237	0.249	0.000
y	0.249	6.444	0.000
z	0.000	0.000	2.211

<r²>	38.735
(<r²>)^1/2	6.224