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	hartrees
Energy at 0K	-739.483931
Energy at 298.15K	-739.483977
HF Energy	-739.483931
Nuclear repulsion energy	66.491185

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.924
P2	0.000	0.000	-0.986

	S1	P2
S1		1.9101
P2	1.9101

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.148
2	P	0.148

All results from a given calculation for PS (phosphorus sulfide)

using model chemistry: M06-2X/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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