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	hartrees
Energy at 0K	-148.739668
Energy at 298.15K	-148.742094
HF Energy	-148.739668
Nuclear repulsion energy	60.246597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3658	29.75
2	A	1304	1304	0.01
3	A	926	926	13.44
4	A	749	749	95.48
5	A	549	549	0.04
6	B	3656	3656	134.61
7	B	2268	2268	610.73
8	B	923	923	429.91
9	B	556	556	87.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.011
N2	0.000	1.217	-0.078
N3	0.000	-1.217	-0.078
H4	0.627	1.745	0.513
H5	-0.627	-1.745	0.513

	C1	N2	N3	H4	H5
C1		1.2206	1.2206	1.9212	1.9212
N2	1.2206		2.4348	1.0105	3.0854
N3	1.2206	2.4348		3.0854	1.0105
H4	1.9212	1.0105	3.0854		3.7090
H5	1.9212	3.0854	1.0105	3.7090

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.578		C1	N3	H5	118.578
N2	C1	N3	171.630

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: wB97X-D/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	0.491
2	N	-0.547
3	N	-0.547
4	H	0.301
5	H	0.301

	x	y	z	Total
	0.000	0.000	2.048	2.048
CHELPG
AIM
ESP

	x	y	z
x	2.177	0.366	0.000
y	0.366	5.860	0.000
z	0.000	0.000	2.136

<r²>	38.480
(<r²>)^1/2	6.203