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	hartrees
Energy at 0K	-148.786055
Energy at 298.15K	-148.788480
HF Energy	-148.786055
Nuclear repulsion energy	60.427763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3483	26.73
2	A	1304	1247	0.01
3	A	926	885	12.72
4	A	738	705	93.94
5	A	548	524	0.17
6	B	3641	3480	143.10
7	B	2253	2154	700.54
8	B	925	884	439.23
9	B	550	526	85.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.011
N2	0.000	1.213	-0.078
N3	0.000	-1.213	-0.078
H4	0.622	1.745	0.512
H5	-0.622	-1.745	0.512

	C1	N2	N3	H4	H5
C1		1.2165	1.2165	1.9191	1.9191
N2	1.2165		2.4265	1.0088	3.0798
N3	1.2165	2.4265		3.0798	1.0088
H4	1.9191	1.0088	3.0798		3.7047
H5	1.9191	3.0798	1.0088	3.7047

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.882		C1	N3	H5	118.882
N2	C1	N3	171.661

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: wB97X-D/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	0.166
2	N	-0.257
3	N	-0.257
4	H	0.173
5	H	0.173

	x	y	z	Total
	0.000	0.000	2.051	2.051
CHELPG
AIM
ESP

	x	y	z
x	2.479	0.288	0.000
y	0.288	6.178	0.000
z	0.000	0.000	2.451

<r²>	38.495
(<r²>)^1/2	6.204