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	hartrees
Energy at 0K	-739.313760
Energy at 298.15K	-739.313825
HF Energy	-739.211824
Nuclear repulsion energy	66.633986

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.926
P2	0.000	0.000	-0.987

	S1	P2
S1		1.9128
P2	1.9128

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.103
2	P	0.103

	x	y	z	Total
	0.000	0.000	-0.589	0.589
CHELPG
AIM
ESP

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

using model chemistry: B2PLYP/aug-cc-pV(T+d)Z

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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<r²>	44.295
(<r²>)^1/2	6.655