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	hartrees
Energy at 0K	-148.605231
Energy at 298.15K	-148.607627
HF Energy	-148.605231
Nuclear repulsion energy	60.022938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3459	23.82
2	A	1311	1250	0.10
3	A	932	888	10.76
4	A	751	716	111.61
5	A	531	506	0.02
6	B	3628	3458	103.85
7	B	2279	2173	567.56
8	B	931	888	458.64
9	B	532	507	76.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
N2	0.000	1.221	-0.081
N3	0.000	-1.221	-0.081
H4	0.628	1.758	0.506
H5	-0.628	-1.758	0.506

	C1	N2	N3	H4	H5
C1		1.2255	1.2255	1.9292	1.9292
N2	1.2255		2.4427	1.0131	3.1010
N3	1.2255	2.4427		3.1010	1.0131
H4	1.9292	1.0131	3.1010		3.7339
H5	1.9292	3.1010	1.0131	3.7339

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.739		C1	N3	H5	118.739
N2	C1	N3	170.608

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	0.612
2	N	-0.669
3	N	-0.669
4	H	0.363
5	H	0.363

	x	y	z	Total
	0.000	0.000	2.241	2.241
CHELPG
AIM
ESP

	x	y	z
x	1.801	0.377	0.000
y	0.377	5.865	0.000
z	0.000	0.000	1.771

<r²>	38.756
(<r²>)^1/2	6.225