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	hartrees
Energy at 0K	-148.668261
Energy at 298.15K	-148.670671
HF Energy	-148.668261
Nuclear repulsion energy	60.388142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3642	27.66
2	A	1306	1306	0.00
3	A	908	908	12.55
4	A	722	722	92.64
5	A	548	548	0.52
6	B	3639	3639	160.39
7	B	2254	2254	712.23
8	B	908	908	426.11
9	B	552	552	84.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.213	-0.079
N3	0.000	-1.213	-0.079
H4	0.618	1.759	0.504
H5	-0.618	-1.759	0.504

	C1	N2	N3	H4	H5
C1		1.2168	1.2168	1.9275	1.9275
N2	1.2168		2.4263	1.0097	3.0914
N3	1.2168	2.4263		3.0914	1.0097
H4	1.9275	1.0097	3.0914		3.7295
H5	1.9275	3.0914	1.0097	3.7295

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.641		C1	N3	H5	119.641
N2	C1	N3	171.082

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	1.446
2	N	-0.924
3	N	-0.924
4	H	0.201
5	H	0.201

	x	y	z	Total
	0.000	0.000	1.980	1.980
CHELPG
AIM
ESP

	x	y	z
x	2.985	0.230	0.000
y	0.230	6.694	0.000
z	0.000	0.000	2.957

<r²>	38.742
(<r²>)^1/2	6.224