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	hartrees
Energy at 0K	-148.787550
Energy at 298.15K	-148.789960
HF Energy	-148.787550
Nuclear repulsion energy	60.493738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3642	27.43
2	A	1309	1309	0.01
3	A	911	911	12.17
4	A	727	727	95.68
5	A	548	548	0.41
6	B	3639	3639	152.92
7	B	2261	2261	683.79
8	B	911	911	427.08
9	B	552	552	84.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.014
N2	0.000	1.211	-0.078
N3	0.000	-1.211	-0.078
H4	0.618	1.755	0.503
H5	-0.618	-1.755	0.503

	C1	N2	N3	H4	H5
C1		1.2148	1.2148	1.9233	1.9233
N2	1.2148		2.4227	1.0071	3.0848
N3	1.2148	2.4227		3.0848	1.0071
H4	1.9233	1.0071	3.0848		3.7201
H5	1.9233	3.0848	1.0071	3.7201

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.609		C1	N3	H5	119.609
N2	C1	N3	171.324

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B1B95/Def2TZVPP

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	0.240
2	N	-0.316
3	N	-0.316
4	H	0.196
5	H	0.196

	x	y	z	Total
	0.000	0.000	2.016	2.016
CHELPG
AIM
ESP

	x	y	z
x	2.577	0.274	0.000
y	0.274	6.378	0.000
z	0.000	0.000	2.550

<r²>	38.517
(<r²>)^1/2	6.206