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	hartrees
Energy at 0K	-148.812729
Energy at 298.15K	-148.815082
HF Energy	-148.812729
Nuclear repulsion energy	59.755965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3470	18.87
2	A	1240	1233	0.02
3	A	900	895	11.28
4	A	693	690	85.51
5	A	524	521	0.39
6	B	3488	3469	107.55
7	B	2149	2137	585.03
8	B	898	893	418.99
9	B	527	524	60.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
N2	0.000	1.225	-0.083
N3	0.000	-1.225	-0.083
H4	0.616	1.792	0.497
H5	-0.616	-1.792	0.497

	C1	N2	N3	H4	H5
C1		1.2299	1.2299	1.9519	1.9519
N2	1.2299		2.4498	1.0186	3.1333
N3	1.2299	2.4498		3.1333	1.0186
H4	1.9519	1.0186	3.1333		3.7896
H5	1.9519	3.1333	1.0186	3.7896

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	120.187		C1	N3	H5	120.187
N2	C1	N3	169.596

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: BLYP/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	1.127
2	N	-0.791
3	N	-0.791
4	H	0.228
5	H	0.228

	x	y	z	Total
	0.000	0.000	1.912	1.912
CHELPG
AIM
ESP

	x	y	z
x	3.149	0.249	0.000
y	0.249	7.123	0.000
z	0.000	0.000	3.123

<r²>	39.529
(<r²>)^1/2	6.287