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	hartrees
Energy at 0K	-148.711191
Energy at 298.15K	-148.713581
HF Energy	-148.711191
Nuclear repulsion energy	60.061957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3426	27.65
2	A	1321	1251	0.21
3	A	923	874	9.90
4	A	770	729	114.56
5	A	529	501	0.07
6	B	3616	3424	130.79
7	B	2280	2159	648.41
8	B	923	874	467.51
9	B	530	502	87.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.014
N2	0.000	1.221	-0.079
N3	0.000	-1.221	-0.079
H4	0.632	1.749	0.513
H5	-0.632	-1.749	0.513

	C1	N2	N3	H4	H5
C1		1.2244	1.2244	1.9255	1.9255
N2	1.2244		2.4416	1.0146	3.0936
N3	1.2244	2.4416		3.0936	1.0146
H4	1.9255	1.0146	3.0936		3.7195
H5	1.9255	3.0936	1.0146	3.7195

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.335		C1	N3	H5	118.335
N2	C1	N3	171.263

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: M06-2X/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	0.617
2	N	-0.673
3	N	-0.673
4	H	0.365
5	H	0.365

	x	y	z	Total
	0.000	0.000	2.286	2.286
CHELPG
AIM
ESP

	x	y	z
x	1.803	0.390	0.000
y	0.390	5.900	0.000
z	0.000	0.000	1.764

<r²>	38.771
(<r²>)^1/2	6.227