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	hartrees
Energy at 0K	-148.846254
Energy at 298.15K	-148.848656
HF Energy	-148.846254
Nuclear repulsion energy	60.290882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3600	25.11
2	A	1289	1289	0.00
3	A	911	911	13.63
4	A	716	716	91.81
5	A	544	544	0.40
6	B	3598	3598	148.84
7	B	2221	2221	700.43
8	B	911	911	442.93
9	B	548	548	74.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
N2	0.000	1.215	-0.079
N3	0.000	-1.215	-0.079
H4	0.613	1.772	0.499
H5	-0.613	-1.772	0.499

	C1	N2	N3	H4	H5
C1		1.2186	1.2186	1.9361	1.9361
N2	1.2186		2.4293	1.0106	3.1036
N3	1.2186	2.4293		3.1036	1.0106
H4	1.9361	1.0106	3.1036		3.7508
H5	1.9361	3.1036	1.0106	3.7508

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	120.290		C1	N3	H5	120.290
N2	C1	N3	170.842

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	1.255
2	N	-0.854
3	N	-0.854
4	H	0.226
5	H	0.226

	x	y	z	Total
	0.000	0.000	1.970	1.970
CHELPG
AIM
ESP

	x	y	z
x	3.021	0.232	0.000
y	0.232	6.819	0.000
z	0.000	0.000	2.994

<r²>	38.955
(<r²>)^1/2	6.241