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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	-473.172623
Energy at 298.15K
HF Energy	-473.172623
Nuclear repulsion energy	44.712902

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.505
O2	0.000	0.000	-1.010

	S1	O2
S1		1.5149
O2	1.5149

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.469
2	O	-0.469

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-473.127455
Energy at 298.15K
HF Energy	-473.127455
Nuclear repulsion energy	44.634520

<r²>	23.476
(<r²>)^1/2	4.845

	S1	O2
S1		1.5175
O2	1.5175

<r²>	23.642
(<r²>)^1/2	4.862

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)