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	hartrees
Energy at 0K	-148.848813
Energy at 298.15K	-148.851221
HF Energy	-148.848813
Nuclear repulsion energy	60.127857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3447	20.86
2	A	1273	1229	0.01
3	A	931	899	10.29
4	A	726	701	86.68
5	A	539	520	0.37
6	B	3570	3445	122.26
7	B	2205	2128	633.15
8	B	925	892	426.22
9	B	543	524	70.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
N2	0.000	1.218	-0.082
N3	0.000	-1.218	-0.082
H4	0.619	1.766	0.503
H5	-0.619	-1.766	0.503

	C1	N2	N3	H4	H5
C1		1.2228	1.2228	1.9312	1.9312
N2	1.2228		2.4364	1.0125	3.1030
N3	1.2228	2.4364		3.1030	1.0125
H4	1.9312	1.0125	3.1030		3.7420
H5	1.9312	3.1030	1.0125	3.7420

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.231		C1	N3	H5	119.231
N2	C1	N3	170.023

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.215
2	N	-0.244
3	N	-0.244
4	H	0.136
5	H	0.136

	x	y	z	Total
	0.000	0.000	1.930	1.930
CHELPG
AIM
ESP

	x	y	z
x	3.158	0.269	0.000
y	0.269	6.875	0.000
z	0.000	0.000	3.129

<r²>	38.954
(<r²>)^1/2	6.241