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	hartrees
Energy at 0K	-148.746518
Energy at 298.15K	-148.748727
HF Energy	-148.746518
Nuclear repulsion energy	59.310529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3544	15.66
2	A	1272	1223	0.02
3	A	729	701	16.26
4	A	639	614	196.01
5	A	528	508	0.34
6	B	3686	3544	230.28
7	B	2255	2167	600.78
8	B	723	695	614.90
9	B	535	515	85.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.038
N2	0.000	1.232	-0.076
N3	0.000	-1.232	-0.076
H4	0.551	1.925	0.415
H5	-0.551	-1.925	0.415

	C1	N2	N3	H4	H5
C1		1.2370	1.2370	2.0378	2.0378
N2	1.2370		2.4635	1.0127	3.2421
N3	1.2370	2.4635		3.2421	1.0127
H4	2.0378	1.0127	3.2421		4.0053
H5	2.0378	3.2421	1.0127	4.0053

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	129.604		C1	N3	H5	129.604
N2	C1	N3	169.453

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYP/SDD

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	0.090
2	N	-0.347
3	N	-0.347
4	H	0.302
5	H	0.302

	x	y	z	Total
	0.000	0.000	2.321	2.321
CHELPG
AIM
ESP

	x	y	z
x	1.723	0.222	0.000
y	0.222	6.540	0.000
z	0.000	0.000	1.704

<r²>	39.992
(<r²>)^1/2	6.324