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	hartrees
Energy at 0K	-112.592234
Energy at 298.15K	-112.590980
HF Energy	-112.592234
Nuclear repulsion energy	21.483571

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.676
O2	0.000	0.000	0.507

	C1	O2
C1		1.1823
O2	1.1823

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.247
2	O	-0.247

	x	y	z	Total
	0.000	0.000	-1.899	1.899
CHELPG
AIM
ESP

All results from a given calculation for CO (Carbon monoxide)

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

State 1 (¹Σ)

State 2 (³Π)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	11.383
(<r²>)^1/2	3.374

All results from a given calculation for CO (Carbon monoxide)

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)