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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	-472.327800
Energy at 298.15K
HF Energy	-472.327800
Nuclear repulsion energy	46.196412

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.489
O2	0.000	0.000	-0.977

	S1	O2
S1		1.4662
O2	1.4662

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.443
2	O	-0.443

All results from a given calculation for SO (Sulfur monoxide)

using model chemistry: HF/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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You are here: Calculated > Energy > Optimized > Energy

	z	Total
	1.906	1.906
CHELPG	1.914	1.914
AIM	-2.356	2.356
ESP	1.910	1.910

	hartrees
Energy at 0K	-472.261915
Energy at 298.15K
HF Energy	-472.261915
Nuclear repulsion energy	46.244748

<r²>	22.541
(<r²>)^1/2	4.748

	S1	O2
S1		1.4647
O2	1.4647

<r²>	22.579
(<r²>)^1/2	4.752

All results from a given calculation for SO (Sulfur monoxide)

using model chemistry: HF/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)