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	hartrees
Energy at 0K	-148.409311
Energy at 298.15K	-148.411760
HF Energy	-147.924794
Nuclear repulsion energy	59.667960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3625	3625	20.19
2	A	1281	1281	0.01
3	A	979	979	6.02
4	A	793	793	83.60
5	A	535	535	0.00
6	B	3623	3623	125.22
7	B	2204	2204	729.71
8	B	974	974	433.25
9	B	538	538	72.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.231	-0.083
N3	0.000	-1.231	-0.083
H4	0.640	1.729	0.531
H5	-0.640	-1.729	0.531

	C1	N2	N3	H4	H5
C1		1.2349	1.2349	1.9144	1.9144
N2	1.2349		2.4620	1.0172	3.0901
N3	1.2349	2.4620		3.0901	1.0172
H4	1.9144	1.0172	3.0901		3.6876
H5	1.9144	3.0901	1.0172	3.6876

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.097		C1	N3	H5	116.097
N2	C1	N3	170.828

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: MP3=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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