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	hartrees
Energy at 0K	-148.746100
Energy at 298.15K	-148.748306
HF Energy	-148.746100
Nuclear repulsion energy	59.330577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3545	16.02
2	A	1274	1224	0.02
3	A	726	698	16.29
4	A	637	613	196.61
5	A	529	508	0.38
6	B	3689	3545	233.55
7	B	2257	2169	603.53
8	B	721	693	615.55
9	B	536	515	86.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.038
N2	0.000	1.231	-0.075
N3	0.000	-1.231	-0.075
H4	0.550	1.926	0.414
H5	-0.550	-1.926	0.414

	C1	N2	N3	H4	H5
C1		1.2364	1.2364	2.0383	2.0383
N2	1.2364		2.4625	1.0125	3.2423
N3	1.2364	2.4625		3.2423	1.0125
H4	2.0383	1.0125	3.2423		4.0065
H5	2.0383	3.2423	1.0125	4.0065

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	129.747		C1	N3	H5	129.747
N2	C1	N3	169.488

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYP/LANL2DZ

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	0.101
2	N	-0.353
3	N	-0.353
4	H	0.303
5	H	0.303

	x	y	z	Total
	0.000	0.000	2.318	2.318
CHELPG
AIM
ESP

	x	y	z
x	1.709	0.220	0.000
y	0.220	6.534	0.000
z	0.000	0.000	1.691

<r²>	39.971
(<r²>)^1/2	6.322