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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	-472.391311
Energy at 298.15K
HF Energy	-472.391311
Nuclear repulsion energy	46.953481

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.481
O2	0.000	0.000	-0.962

	S1	O2
S1		1.4426
O2	1.4426

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.728
2	O	-0.728

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

using model chemistry: ROHF/daug-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	-472.340408
Energy at 298.15K
HF Energy	-472.340408
Nuclear repulsion energy	46.733500

<r²>	22.301
(<r²>)^1/2	4.722

	S1	O2
S1		1.4494
O2	1.4494

<r²>	22.524
(<r²>)^1/2	4.746

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

using model chemistry: ROHF/daug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)