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	hartrees
Energy at 0K	-148.681872
Energy at 298.15K	-148.684281
HF Energy	-148.681872
Nuclear repulsion energy	60.403508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3641	27.39
2	A	1306	1306	0.00
3	A	906	906	12.89
4	A	720	720	92.73
5	A	549	549	0.56
6	B	3638	3638	159.68
7	B	2254	2254	713.05
8	B	906	906	428.78
9	B	553	553	83.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.213	-0.079
N3	0.000	-1.213	-0.079
H4	0.616	1.762	0.502
H5	-0.616	-1.762	0.502

	C1	N2	N3	H4	H5
C1		1.2164	1.2164	1.9289	1.9289
N2	1.2164		2.4254	1.0093	3.0929
N3	1.2164	2.4254		3.0929	1.0093
H4	1.9289	1.0093	3.0929		3.7333
H5	1.9289	3.0929	1.0093	3.7333

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.856		C1	N3	H5	119.856
N2	C1	N3	171.083

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	1.401
2	N	-0.906
3	N	-0.906
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.000	0.000	1.975	1.975
CHELPG
AIM
ESP

	x	y	z
x	2.987	0.229	0.000
y	0.229	6.702	0.000
z	0.000	0.000	2.959

<r²>	38.736
(<r²>)^1/2	6.224