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	hartrees
Energy at 0K	-146.786455
Energy at 298.15K	-146.788707
HF Energy	-146.786455
Nuclear repulsion energy	58.108916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3150	0.30
2	A	1248	1097	1.25
3	A	1080	949	0.87
4	A	877	771	57.27
5	A	480	422	0.84
6	B	3595	3160	38.78
7	B	2274	1998	144.75
8	B	1039	913	349.18
9	B	481	423	40.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.066
N2	0.000	1.257	-0.105
N3	0.000	-1.257	-0.105
H4	0.690	1.747	0.537
H5	-0.690	-1.747	0.537

	C1	N2	N3	H4	H5
C1		1.2684	1.2684	1.9365	1.9365
N2	1.2684		2.5136	1.0623	3.1481
N3	1.2684	2.5136		3.1481	1.0623
H4	1.9365	1.0623	3.1481		3.7565
H5	1.9365	3.1481	1.0623	3.7565

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	112.075		C1	N3	H5	112.075
N2	C1	N3	164.528

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: mPW1PW91/STO-3G

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	0.203
2	N	-0.307
3	N	-0.307
4	H	0.205
5	H	0.205

	x	y	z	Total
	0.000	0.000	2.111	2.111
CHELPG
AIM
ESP

	x	y	z
x	0.897	0.653	0.000
y	0.653	4.352	0.000
z	0.000	0.000	0.805

<r²>	39.677
(<r²>)^1/2	6.299