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	hartrees
Energy at 0K	-148.671714
Energy at 298.15K	-148.674130
HF Energy	-148.671714
Nuclear repulsion energy	60.376608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3492	26.56
2	A	1305	1254	0.00
3	A	915	880	12.77
4	A	721	693	90.51
5	A	549	528	0.54
6	B	3629	3489	159.86
7	B	2250	2163	713.96
8	B	914	879	425.86
9	B	553	532	81.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.214	-0.079
N3	0.000	-1.214	-0.079
H4	0.619	1.757	0.505
H5	-0.619	-1.757	0.505

	C1	N2	N3	H4	H5
C1		1.2172	1.2172	1.9261	1.9261
N2	1.2172		2.4270	1.0096	3.0901
N3	1.2172	2.4270		3.0901	1.0096
H4	1.9261	1.0096	3.0901		3.7259
H5	1.9261	3.0901	1.0096	3.7259

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.462		C1	N3	H5	119.462
N2	C1	N3	171.070

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.125
2	N	-0.227
3	N	-0.227
4	H	0.164
5	H	0.164

	x	y	z	Total
	0.000	0.000	1.956	1.956
CHELPG
AIM
ESP

	x	y	z
x	3.111	0.246	0.000
y	0.246	6.747	0.000
z	0.000	0.000	3.082

<r²>	38.741
(<r²>)^1/2	6.224