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	hartrees
Energy at 0K	-148.845968
Energy at 298.15K	-148.848382
HF Energy	-148.845968
Nuclear repulsion energy	60.287923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3472	23.51
2	A	1288	1245	0.00
3	A	927	896	12.66
4	A	725	701	92.15
5	A	544	526	0.26
6	B	3589	3469	124.38
7	B	2229	2154	622.12
8	B	925	895	439.98
9	B	546	528	73.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.215	-0.079
N3	0.000	-1.215	-0.079
H4	0.618	1.761	0.505
H5	-0.618	-1.761	0.505

	C1	N2	N3	H4	H5
C1		1.2191	1.2191	1.9297	1.9297
N2	1.2191		2.4308	1.0104	3.0958
N3	1.2191	2.4308		3.0958	1.0104
H4	1.9297	1.0104	3.0958		3.7333
H5	1.9297	3.0958	1.0104	3.7333

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.599		C1	N3	H5	119.599
N2	C1	N3	171.105

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYPultrafine/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	0.150
2	N	-0.256
3	N	-0.256
4	H	0.181
5	H	0.181

	x	y	z	Total
	0.000	0.000	2.007	2.007
CHELPG
AIM
ESP

	x	y	z
x	2.486	0.315	0.000
y	0.315	6.220	0.000
z	0.000	0.000	2.458

<r²>	38.730
(<r²>)^1/2	6.223