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	hartrees
Energy at 0K	-148.547672
Energy at 298.15K	-148.549909
HF Energy	-148.547672
Nuclear repulsion energy	59.837362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3562	17.91
2	A	1314	1256	0.01
3	A	755	722	22.46
4	A	653	624	201.99
5	A	524	501	0.07
6	B	3726	3562	221.74
7	B	2318	2216	552.06
8	B	763	729	614.46
9	B	521	498	66.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.034
N2	0.000	1.221	-0.074
N3	0.000	-1.221	-0.074
H4	0.552	1.907	0.413
H5	-0.552	-1.907	0.413

	C1	N2	N3	H4	H5
C1		1.2254	1.2254	2.0213	2.0213
N2	1.2254		2.4412	1.0067	3.2133
N3	1.2254	2.4412		3.2133	1.0067
H4	2.0213	1.0067	3.2133		3.9709
H5	2.0213	3.2133	1.0067	3.9709

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	129.547		C1	N3	H5	129.547
N2	C1	N3	169.878

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBE1PBE/6-31G

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	0.462
2	N	-0.578
3	N	-0.578
4	H	0.347
5	H	0.347

	x	y	z	Total
	0.000	0.000	2.349	2.349
CHELPG
AIM
ESP

	x	y	z
x	1.463	0.256	0.000
y	0.256	6.144	0.000
z	0.000	0.000	1.445

<r²>	39.316
(<r²>)^1/2	6.270