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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	-473.350874
Energy at 298.15K
HF Energy	-473.350874
Nuclear repulsion energy	45.672597

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.494
O2	0.000	0.000	-0.989

	S1	O2
S1		1.4830
O2	1.4830

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.514
2	O	-0.514

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

using model chemistry: B3PW91/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	-473.303182
Energy at 298.15K
HF Energy	-473.303182
Nuclear repulsion energy	45.621540

<r²>	22.853
(<r²>)^1/2	4.780

	S1	O2
S1		1.4847
O2	1.4847

<r²>	23.000
(<r²>)^1/2	4.796

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

using model chemistry: B3PW91/aug-cc-pV(T+d)Z

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)