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	hartrees
Energy at 0K	-147.754120
Energy at 298.15K	-147.756446
HF Energy	-147.643121
Nuclear repulsion energy	59.721169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3576	17.52
2	A	1273	1273	0.37
3	A	837	837	20.84
4	A	687	687	145.05
5	A	532	532	1.24
6	B	3577	3577	136.44
7	B	2274	2274	361.04
8	B	828	828	614.89
9	B	541	541	70.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
N2	0.000	1.223	-0.075
N3	0.000	-1.223	-0.075
H4	0.580	1.875	0.444
H5	-0.580	-1.875	0.444

	C1	N2	N3	H4	H5
C1		1.2277	1.2277	2.0061	2.0061
N2	1.2277		2.4467	1.0150	3.1946
N3	1.2277	2.4467		3.1946	1.0150
H4	2.0061	1.0150	3.1946		3.9253
H5	2.0061	3.1946	1.0150	3.9253

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	126.628		C1	N3	H5	126.628
N2	C1	N3	170.317

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B2PLYP/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	0.729
2	N	-0.681
3	N	-0.681
4	H	0.316
5	H	0.316

	x	y	z	Total
	0.000	0.000	2.248	2.248
CHELPG
AIM
ESP

	x	y	z
x	1.278	0.372	0.000
y	0.372	5.755	0.000
z	0.000	0.000	1.239

<r²>	39.213
(<r²>)^1/2	6.262