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	hartrees
Energy at 0K	-148.415103
Energy at 298.15K	-148.417541
HF Energy	-147.924130
Nuclear repulsion energy	59.510499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3594	18.83
2	A	1258	1258	0.01
3	A	979	979	5.70
4	A	784	784	82.15
5	A	530	530	0.00
6	B	3594	3594	111.19
7	B	2178	2178	681.02
8	B	975	975	433.00
9	B	534	534	68.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
N2	0.000	1.234	-0.083
N3	0.000	-1.234	-0.083
H4	0.643	1.733	0.531
H5	-0.643	-1.733	0.531

	C1	N2	N3	H4	H5
C1		1.2385	1.2385	1.9181	1.9181
N2	1.2385		2.4688	1.0190	3.0974
N3	1.2385	2.4688		3.0974	1.0190
H4	1.9181	1.0190	3.0974		3.6963
H5	1.9181	3.0974	1.0190	3.6963

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.011		C1	N3	H5	116.011
N2	C1	N3	170.692

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: CCSD=FULL/aug-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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