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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	-472.396759
Energy at 298.15K
HF Energy	-472.396759
Nuclear repulsion energy	47.223455

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.478
O2	0.000	0.000	-0.956

	S1	O2
S1		1.4343
O2	1.4343

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.678
2	O	-0.678

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

using model chemistry: ROHF/aug-cc-pCVTZ

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	-472.345520
Energy at 298.15K
HF Energy	-472.345520
Nuclear repulsion energy	46.984994

<r²>	22.170
(<r²>)^1/2	4.709

	S1	O2
S1		1.4416
O2	1.4416

<r²>	22.401
(<r²>)^1/2	4.733

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

using model chemistry: ROHF/aug-cc-pCVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)