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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	-473.177031
Energy at 298.15K
HF Energy	-473.177031
Nuclear repulsion energy	45.028720

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.501
O2	0.000	0.000	-1.003

	S1	O2
S1		1.5043
O2	1.5043

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.476
2	O	-0.476

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

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

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

	hartrees
Energy at 0K	-473.131813
Energy at 298.15K
HF Energy	-473.131813
Nuclear repulsion energy	44.943972

<r²>	23.297
(<r²>)^1/2	4.827

	S1	O2
S1		1.5071
O2	1.5071

<r²>	23.466
(<r²>)^1/2	4.844

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

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

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)