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	hartrees
Energy at 0K	-148.795341
Energy at 298.15K	-148.797759
HF Energy	-148.795341
Nuclear repulsion energy	60.121374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3473	23.97
2	A	1289	1244	0.00
3	A	928	895	11.34
4	A	740	714	90.84
5	A	546	527	0.06
6	B	3597	3471	109.29
7	B	2247	2168	540.21
8	B	922	890	425.61
9	B	553	534	73.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
N2	0.000	1.219	-0.079
N3	0.000	-1.219	-0.079
H4	0.624	1.760	0.506
H5	-0.624	-1.760	0.506

	C1	N2	N3	H4	H5
C1		1.2229	1.2229	1.9305	1.9305
N2	1.2229		2.4383	1.0123	3.0997
N3	1.2229	2.4383		3.0997	1.0123
H4	1.9305	1.0123	3.0997		3.7349
H5	1.9305	3.0997	1.0123	3.7349

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.164		C1	N3	H5	119.164
N2	C1	N3	170.991

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.459
2	N	-0.504
3	N	-0.504
4	H	0.275
5	H	0.275

	x	y	z	Total
	0.000	0.000	1.978	1.978
CHELPG
AIM
ESP

	x	y	z
x	2.183	0.405	0.000
y	0.405	5.911	0.000
z	0.000	0.000	2.139

<r²>	38.644
(<r²>)^1/2	6.216