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	hartrees
Energy at 0K	-147.947870
Energy at 298.15K	-147.950190
HF Energy	-147.947870
Nuclear repulsion energy	59.894397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3430	16.74
2	A	1298	1252	0.12
3	A	804	776	16.83
4	A	680	656	149.03
5	A	539	521	1.54
6	B	3556	3431	131.00
7	B	2297	2217	411.19
8	B	808	780	580.32
9	B	551	531	78.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
N2	0.000	1.219	-0.073
N3	0.000	-1.219	-0.073
H4	0.582	1.869	0.449
H5	-0.582	-1.869	0.449

	C1	N2	N3	H4	H5
C1		1.2230	1.2230	2.0041	2.0041
N2	1.2230		2.4388	1.0165	3.1862
N3	1.2230	2.4388		3.1862	1.0165
H4	2.0041	1.0165	3.1862		3.9157
H5	2.0041	3.1862	1.0165	3.9157

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	126.743		C1	N3	H5	126.743
N2	C1	N3	171.194

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYPultrafine/3-21G

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	0.751
2	N	-0.686
3	N	-0.686
4	H	0.311
5	H	0.311

	x	y	z	Total
	0.000	0.000	2.251	2.251
CHELPG
AIM
ESP

	x	y	z
x	1.286	0.389	0.000
y	0.389	5.603	0.000
z	0.000	0.000	1.230

<r²>	38.995
(<r²>)^1/2	6.245