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	hartrees
Energy at 0K	-26.574157
Energy at 298.15K	-26.576408
HF Energy	-26.574157
Nuclear repulsion energy	31.438621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3507	7.00
2	A	1235	1203	0.15
3	A	767	748	14.23
4	A	654	637	184.53
5	A	520	507	0.00
6	B	3601	3509	148.76
7	B	2170	2115	558.31
8	B	753	734	642.11
9	B	524	510	75.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.043
N2	0.000	1.238	-0.080
N3	0.000	-1.238	-0.080
H4	0.572	1.902	0.432
H5	-0.572	-1.902	0.432

	C1	N2	N3	H4	H5
C1		1.2437	1.2437	2.0241	2.0241
N2	1.2437		2.4752	1.0153	3.2322
N3	1.2437	2.4752		3.2322	1.0153
H4	2.0241	1.0153	3.2322		3.9727
H5	2.0241	3.2322	1.0153	3.9727

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	126.989		C1	N3	H5	126.989
N2	C1	N3	168.682

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYP/CEP-121G

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	-0.349
2	N	-0.129
3	N	-0.129
4	H	0.304
5	H	0.304

	x	y	z	Total
	0.000	0.000	2.419	2.419
CHELPG
AIM
ESP

	x	y	z
x	1.936	0.267	0.000
y	0.267	6.674	0.000
z	0.000	0.000	1.908

<r²>	34.073
(<r²>)^1/2	5.837