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	hartrees
Energy at 0K	-148.649623
Energy at 298.15K	-148.652039
HF Energy	-148.649623
Nuclear repulsion energy	59.994062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3482	23.56
2	A	1297	1248	0.00
3	A	934	898	10.50
4	A	730	702	88.46
5	A	540	520	0.22
6	B	3617	3480	141.95
7	B	2243	2158	690.15
8	B	934	898	407.64
9	B	544	523	73.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
N2	0.000	1.222	-0.081
N3	0.000	-1.222	-0.081
H4	0.627	1.753	0.515
H5	-0.627	-1.753	0.515

	C1	N2	N3	H4	H5
C1		1.2261	1.2261	1.9263	1.9263
N2	1.2261		2.4440	1.0149	3.0978
N3	1.2261	2.4440		3.0978	1.0149
H4	1.9263	1.0149	3.0978		3.7224
H5	1.9263	3.0978	1.0149	3.7224

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.240		C1	N3	H5	118.240
N2	C1	N3	170.655

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.187
2	N	-0.119
3	N	-0.119
4	H	0.026
5	H	0.026

	x	y	z	Total
	0.000	0.000	1.991	1.991
CHELPG
AIM
ESP

	x	y	z
x	3.077	0.265	0.000
y	0.265	6.809	0.000
z	0.000	0.000	3.049

<r²>	39.120
(<r²>)^1/2	6.255