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	hartrees
Energy at 0K	-148.788996
Energy at 298.15K	-148.791375
HF Energy	-148.788996
Nuclear repulsion energy	59.780845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3436	18.79
2	A	1279	1226	0.04
3	A	939	900	8.38
4	A	746	716	101.07
5	A	521	499	0.02
6	B	3584	3436	77.07
7	B	2230	2138	501.67
8	B	932	894	437.15
9	B	522	500	69.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.027
N2	0.000	1.226	-0.084
N3	0.000	-1.226	-0.084
H4	0.630	1.761	0.507
H5	-0.630	-1.761	0.507

	C1	N2	N3	H4	H5
C1		1.2313	1.2313	1.9308	1.9308
N2	1.2313		2.4526	1.0157	3.1095
N3	1.2313	2.4526		3.1095	1.0157
H4	1.9308	1.0157	3.1095		3.7403
H5	1.9308	3.1095	1.0157	3.7403

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.160		C1	N3	H5	118.160
N2	C1	N3	169.687

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: TPSSh/6-31G**

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	0.642
2	N	-0.615
3	N	-0.615
4	H	0.294
5	H	0.294

	x	y	z	Total
	0.000	0.000	2.160	2.160
CHELPG
AIM
ESP

	x	y	z
x	1.856	0.420	0.000
y	0.420	5.982	0.000
z	0.000	0.000	1.831

<r²>	38.932
(<r²>)^1/2	6.240