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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	-473.428159
Energy at 298.15K
HF Energy	-473.428159
Nuclear repulsion energy	45.383019

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.498
O2	0.000	0.000	-0.995

	S1	O2
S1		1.4925
O2	1.4925

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.275
2	O	-0.275

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

using model chemistry: TPSSh/Def2TZVPP

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	-473.380244
Energy at 298.15K
HF Energy	-473.380244
Nuclear repulsion energy	45.296388

<r²>	22.908
(<r²>)^1/2	4.786

	S1	O2
S1		1.4954
O2	1.4954

<r²>	23.034
(<r²>)^1/2	4.799

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)