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	hartrees
Energy at 0K	-148.648274
Energy at 298.15K	-148.650637
HF Energy	-148.648274
Nuclear repulsion energy	59.722177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3473	14.16
2	A	1253	1240	0.01
3	A	915	905	8.99
4	A	716	709	105.89
5	A	523	518	0.48
6	B	3510	3474	62.59
7	B	2200	2177	481.04
8	B	917	907	432.25
9	B	526	520	67.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
N2	0.000	1.226	-0.083
N3	0.000	-1.226	-0.083
H4	0.625	1.783	0.499
H5	-0.625	-1.783	0.499

	C1	N2	N3	H4	H5
C1		1.2309	1.2309	1.9472	1.9472
N2	1.2309		2.4519	1.0197	3.1277
N3	1.2309	2.4519		3.1277	1.0197
H4	1.9472	1.0197	3.1277		3.7785
H5	1.9472	3.1277	1.0197	3.7785

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.514		C1	N3	H5	119.514
N2	C1	N3	169.684

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBEultrafine/6-311G*

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	0.474
2	N	-0.564
3	N	-0.564
4	H	0.327
5	H	0.327

	x	y	z	Total
	0.000	0.000	2.170	2.170
CHELPG
AIM
ESP

	x	y	z
x	2.027	0.354	0.000
y	0.354	6.143	0.000
z	0.000	0.000	2.003

<r²>	39.154
(<r²>)^1/2	6.257