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	hartrees
Energy at 0K	-148.704619
Energy at 298.15K	-148.706983
HF Energy	-148.704619
Nuclear repulsion energy	59.486940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3447	17.90
2	A	1246	1236	0.00
3	A	947	939	5.58
4	A	726	720	78.87
5	A	507	503	0.18
6	B	3478	3449	59.93
7	B	2189	2170	444.77
8	B	941	933	359.08
9	B	511	506	55.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
N2	0.000	1.232	-0.087
N3	0.000	-1.232	-0.087
H4	0.643	1.749	0.521
H5	-0.643	-1.749	0.521

	C1	N2	N3	H4	H5
C1		1.2376	1.2376	1.9276	1.9276
N2	1.2376		2.4645	1.0245	3.1100
N3	1.2376	2.4645		3.1100	1.0245
H4	1.9276	1.0245	3.1100		3.7274
H5	1.9276	3.1100	1.0245	3.7274

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.571		C1	N3	H5	116.571
N2	C1	N3	169.320

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B97D3/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	0.116
2	N	-0.185
3	N	-0.185
4	H	0.127
5	H	0.127

	x	y	z	Total
	0.000	0.000	1.971	1.971
CHELPG
AIM
ESP

	x	y	z
x	1.996	0.438	0.000
y	0.438	5.923	0.000
z	0.000	0.000	1.967

<r²>	39.083
(<r²>)^1/2	6.252