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	hartrees
Energy at 0K	-148.783158
Energy at 298.15K	-148.785568
HF Energy	-148.783158
Nuclear repulsion energy	60.349099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3484	29.95
2	A	1307	1250	0.09
3	A	914	875	9.63
4	A	736	704	105.69
5	A	543	519	0.22
6	B	3639	3482	129.75
7	B	2273	2175	626.05
8	B	915	875	428.16
9	B	545	522	85.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.014
N2	0.000	1.215	-0.079
N3	0.000	-1.215	-0.079
H4	0.625	1.750	0.507
H5	-0.625	-1.750	0.507

	C1	N2	N3	H4	H5
C1		1.2181	1.2181	1.9224	1.9224
N2	1.2181		2.4291	1.0100	3.0858
N3	1.2181	2.4291		3.0858	1.0100
H4	1.9224	1.0100	3.0858		3.7163
H5	1.9224	3.0858	1.0100	3.7163

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.978		C1	N3	H5	118.978
N2	C1	N3	171.258

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: mPW1PW91/6-311G**

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	0.461
2	N	-0.462
3	N	-0.462
4	H	0.232
5	H	0.232

	x	y	z	Total
	0.000	0.000	2.162	2.162
CHELPG
AIM
ESP

	x	y	z
x	2.026	0.330	0.000
y	0.330	5.932	0.000
z	0.000	0.000	1.997

<r²>	38.526
(<r²>)^1/2	6.207