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	hartrees
Energy at 0K	-147.779619
Energy at 298.15K	-147.781909
HF Energy	-147.779619
Nuclear repulsion energy	59.374725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3457	3425	12.86
2	A	1257	1245	0.23
3	A	806	799	10.50
4	A	657	651	138.64
5	A	527	522	0.86
6	B	3460	3428	93.99
7	B	2243	2222	322.34
8	B	809	802	524.61
9	B	539	534	63.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
N2	0.000	1.230	-0.077
N3	0.000	-1.230	-0.077
H4	0.597	1.874	0.453
H5	-0.597	-1.874	0.453

	C1	N2	N3	H4	H5
C1		1.2344	1.2344	2.0118	2.0118
N2	1.2344		2.4595	1.0263	3.2047
N3	1.2344	2.4595		3.2047	1.0263
H4	2.0118	1.0263	3.2047		3.9332
H5	2.0118	3.2047	1.0263	3.9332

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	125.479		C1	N3	H5	125.479
N2	C1	N3	170.085

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/3-21G

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	0.714
2	N	-0.668
3	N	-0.668
4	H	0.311
5	H	0.311

	x	y	z	Total
	0.000	0.000	2.191	2.191
CHELPG
AIM
ESP

	x	y	z
x	1.343	0.410	0.000
y	0.410	5.702	0.000
z	0.000	0.000	1.290

<r²>	39.414
(<r²>)^1/2	6.278