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	hartrees
Energy at 0K	-146.652940
Energy at 298.15K	-146.655129
HF Energy	-146.652940
Nuclear repulsion energy	57.409810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3123	0.02
2	A	1190	1087	1.64
3	A	1052	962	0.54
4	A	834	762	52.87
5	A	461	421	0.10
6	B	3433	3136	15.36
7	B	2165	1978	91.58
8	B	1007	920	301.57
9	B	464	424	37.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.088
N2	0.000	1.269	-0.114
N3	0.000	-1.269	-0.114
H4	0.698	1.772	0.531
H5	-0.698	-1.772	0.531

	C1	N2	N3	H4	H5
C1		1.2851	1.2851	1.9550	1.9550
N2	1.2851		2.5382	1.0750	3.1858
N3	1.2851	2.5382		3.1858	1.0750
H4	1.9550	1.0750	3.1858		3.8082
H5	1.9550	3.1858	1.0750	3.8082

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	111.552		C1	N3	H5	111.552
N2	C1	N3	161.911

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/STO-3G

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	0.167
2	N	-0.284
3	N	-0.284
4	H	0.200
5	H	0.200

	x	y	z	Total
	0.000	0.000	1.995	1.995
CHELPG
AIM
ESP

	x	y	z
x	0.923	0.665	0.000
y	0.665	4.426	0.000
z	0.000	0.000	0.845

<r²>	40.258
(<r²>)^1/2	6.345