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	hartrees
Energy at 0K	-148.382175
Energy at 298.15K	-148.384598
HF Energy	-147.910974
Nuclear repulsion energy	59.534593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3591	20.74
2	A	1267	1267	0.01
3	A	995	995	3.63
4	A	812	812	82.80
5	A	512	512	0.01
6	B	3592	3592	72.81
7	B	2215	2215	520.01
8	B	988	988	398.02
9	B	515	515	68.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.012
N2	0.000	1.235	-0.083
N3	0.000	-1.235	-0.083
H4	0.657	1.707	0.542
H5	-0.657	-1.707	0.542

	C1	N2	N3	H4	H5
C1		1.2382	1.2382	1.9039	1.9039
N2	1.2382		2.4691	1.0223	3.0777
N3	1.2382	2.4691		3.0777	1.0223
H4	1.9039	1.0223	3.0777		3.6572
H5	1.9039	3.0777	1.0223	3.6572

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	114.419		C1	N3	H5	114.419
N2	C1	N3	171.207

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: CCSD=FULL/cc-pVDZ

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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