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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-738.480940
Energy at 298.15K	-738.481186
Nuclear repulsion energy	63.237778

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.972
P2	0.000	0.000	-1.037

	S1	P2
S1		2.0083
P2	2.0083

	hartrees
Energy at 0K	-738.445415
Energy at 298.15K	-738.445656
Nuclear repulsion energy	63.084627

All results from a given calculation for (phosphorus sulfide)

using model chemistry: MP2=FULL/6-31G**

States and conformations

State 1 (³Σ)

State 2 (¹Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	S1	P2
S1		2.0132
P2	2.0132

All results from a given calculation for (phosphorus sulfide)

using model chemistry: MP2=FULL/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)