CCCBDB Experimental bond lengths 3

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List of experimental bond lengths for bond type rCO

bond type	Species	Name	Length	Comment
rC=O	CO⁺	carbon monoxide cation	1.115	re
rC#O	CO	Carbon monoxide	1.128	re
rC=O	BH₃CO	Borane carbonyl	1.135
rC=O	HOCO⁺	Hydrocarboxyl cation	1.140
rC#O	Fe(CO)₅	Iron pentacarbonyl	1.145	average of equitorial and axial
rC=O	C₃O₂	Carbon suboxide	1.146	from crystal structure
rC=O	OCSe	Carbonyl selenide	1.159	r0
rC=O	OCS	Carbonyl sulfide	1.160
rC=O	CH₂CO	Ketene	1.162	rs structure
rC=O	CO₂	Carbon dioxide	1.162
rC=O	HNCO	Isocyanic acid	1.164	derived from earlier work, mistype in 1997BRO/BER:9764
rC=O	C₃H₄O	Methylketene	1.171
rC=O	COBr₂	Carbonic dibromide	1.172	r0
rC=O	CF₂O	Carbonic difluoride	1.174
rC=O	CCl₂O	Phosgene	1.177	re value
rC=O	FCO	Carbonyl fluoride	1.180
rC=O	HFCO	formyl fluoride	1.181
rC=O	CH₃COF	Acetyl fluoride	1.181
rC=O	ClCOClCO	Oxalyl chloride	1.182
rC=O	CHOOCHO	diformyl ether	1.184	rs
rC=O	CH₃COCl	Acetyl Chloride	1.187	rg
rC=O	C₃H₂O₃	vinylene carbonate	1.191
rC=O	C₃H₄O	Cyclopropanone	1.191
rC=O	CF₃COOH	trifluoroacetic acid	1.192	ra
rC=O	CH₃CH(NH₂)COOH	Alanine	1.192
rC=O	C₄H₂O₃	Maleic Anhydride	1.192
rC=O	CHOOCHO	diformyl ether	1.195
rC=O	HCO	Formyl radical	1.198
rC=O	CH₃OCHO	methyl formate	1.200
rC=O	HCOOH	Formic acid	1.202
rC=O	C₄H₆O	Cyclobutanone	1.202
rC=O	C₄H₈O₂	Ethyl acetate	1.203	rg
rC=O	H₂CO	Formaldehyde	1.205
rC=O	C₂H₂O₄	Oxalic Acid	1.205
rC=O	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	1.206
rC=O	CH₂ClCHO	chloroacetaldehyde	1.206
rC=O	H₂NCH₂COOH	Glycine	1.207
rC=O	C₆H₁₂O	hexanal	1.208
rC=O	C₅H₄O₂	4-Cyclopentene-1,3-dione	1.208
rC=O	HOCO⁺	Hydrocarboxyl cation	1.209
rC=O	HOCH₂COOH	Hydroxyacetic acid	1.210
rC=O	CHONH₂	formamide	1.210
rC=O	CH₃CH₂CHO	Propanal	1.210
rC=O	C₂H₂O₂	Ethanedial	1.212
rC=O	CH₃COOH	Acetic acid	1.212
rC=O	C₂H₂CO	cyclopropenone	1.212
rC=O	CH₂CHCHO	Acrolein	1.213
rC=O	CH₃COCH₃	Acetone	1.214
rC=O	C₄H₆O₂	2,3-Butanedione	1.214
rC=O	HCCCHO	2-propynal	1.214
rC=O	C₅H₈O	Cyclopentanone	1.215	!assumed
rC=O	C₄H₄N₂O₂	Uracil	1.215
rC=O	CH₂CHCHO	Acrolein	1.215
rC=O	CH₃CHO	Acetaldehyde	1.216
rC=O	C₅H₁₀O	2-Butanone, 3-methyl-	1.217
rC=O	C₂H₄O₄	Formic acid dimer	1.217
rC=O	CH₃COCH₂CH₃	2-Butanone	1.218
rC=O	HCONHCH₃	N-methylformamide	1.219
rC=O	CHOCHCHCH₃	2-Butenal	1.219	!assumed
rC=O	CH₃CONH₂	Acetamide	1.220
rC=O	NH₂CONH₂	Urea	1.221
rC=O	C₃H₇NO	dimethylformamide	1.224
rC=O	C₅H₈O	Methyl cyclopropyl ketone	1.225
rC=O	C₆H₁₀O	cyclohexanone	1.229
rC=O	C₄H₄N₂O₂	Uracil	1.245
rC=O	H₂COO	Dioxymethyl radical	1.272
rCO	C₂H₄O₄	Formic acid dimer	1.320
rCO	CH₃OCHO	methyl formate	1.334	middle O to C=O
rCO	C₂H₂O₄	Oxalic Acid	1.336
rCO	C₄H₅NO	3-Methylisoxazole	1.342	!assumed
rCO	C₄H₅NO	Isoxazole, 5-methyl-	1.342	!assumed
rCO	HCOOH	Formic acid	1.343
rCO	C₃H₃NO	Isoxazole	1.344
rCO	C₄H₈O₂	Ethyl acetate	1.345	rg, from =O to O
rCO	CH₃CH(NH₂)COOH	Alanine	1.347
rCO	HOCH₂COOH	Hydroxyacetic acid	1.349
rCO	CF₃COOH	trifluoroacetic acid	1.353
rCO	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	1.353	C has two C bonds
rCO	H₂NCH₂COOH	Glycine	1.357
rCO	C₃H₃NO	Oxazole	1.357	to side with N
rCO	CH₃COOH	Acetic acid	1.361
rCO	C₄H₄O	Furan	1.362
rCO	C₆H₅OH	phenol	1.364	rs
rCO	C₃H₂O₃	vinylene carbonate	1.364
rCO	CHOOCHO	diformyl ether	1.364
rCO	C₃H₃NO	Oxazole	1.370	opp side of N
rCO	CH₂CHOH	ethenol	1.372
rCO	C₃H₈O₂	Methane, dimethoxy-	1.382	middle C
rCO	C₃H₂O₃	vinylene carbonate	1.385
rCO	C₄H₂O₃	Maleic Anhydride	1.386
rCO	CH₂O₂	Dioxirane	1.388	rs
rCO	CH₃CH₂O	Ethoxy radical	1.388
rCO	CHOOCHO	diformyl ether	1.389
rCO	CH₃OCl	methyl hypochlorite	1.389
rCO	CH₂CHOCHCH₂	Vinyl ether	1.389	average
rCO	C₄H₈O₂	1,3-Dioxane	1.393	to C in between O
rCO	CF₃OF	Trifluoromethylhypofluorite	1.395
rCO	C₆H₅OCH₃	Anisole	1.399	r0
rCO	C₅H₈O	2H-Pyran, 3,4-dihydro-	1.405	!assumed, C has a =
rCO	CH₃O	Methoxy radical	1.405
rCO	HOCH₂COOH	Hydroxyacetic acid	1.406
rCO	CH₃OC₂H₅	Ethane, methoxy-	1.407	ethyl
rCO	C₄H₁₀O	Methyl propyl ether	1.408	propyl side
rCO	C₃H₈O₂	1,3-Propanediol	1.410
rCO	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	1.410
rCO	CH₃OCH₃	Dimethyl ether	1.411	rs
rCO	C₄H₁₀O	Ethoxy ethane	1.411	rs
rCO	C₄H₁₀O	Methyl propyl ether	1.413	methyl side
rCO	C₅H₁₂O	Butane, 1-methoxy-	1.415	from outside
rCO	CH₃OC₂H₅	Ethane, methoxy-	1.415	to methyl
rCO	C₄H₁₀O	Propane, 2-methoxy-	1.416	to end C
rCO	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	1.416	methyl C
rCO	C₅H₈O	2H-Pyran, 3,4-dihydro-	1.420	!assumed, C has a -
rCO	C₂H₆O₂	1,2-Ethanediol	1.420	!assumed
rCO	C₃H₈O₂	Propylene glycol	1.420
rCO	C₅H₁₀O	2H-Pyran, tetrahydro-	1.420
rCO	C₃H₆O₃	1,3,5-Trioxane	1.421
rCO	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	1.422	average
rCO	C₄H₁₀O	Propane, 2-methoxy-	1.422	to propyl side
rCO	C₃H₆O₂	1,3-Dioxolane	1.423	average
rCO	C₂H₄O	Ethylene oxide	1.425
rCO	CH₃OH	Methyl alcohol	1.427
rCO	C₄H₈O	Furan, tetrahydro-	1.428
rCO	C₃H₆O	2-Propen-1-ol	1.428
rCO	C₂H₅NO₃	Nitric acid, ethyl ester	1.430
rCO	CH₃CH₂OH	Ethanol	1.431
rCO	C₃H₈O₂	Methane, dimethoxy-	1.432	end C
rCO	CH₃CH(CH₃)ONO	Isopropyl nitrite	1.432
rCO	C₆H₅OCH₃	Anisole	1.433	r0
rCO	C₃H₆O	Propylene oxide	1.436	!assumed
rCO	CH₃OCHO	methyl formate	1.437	end C
rCO	CH₃NO₃	Methyl nitrate	1.437
rCO	CH₃ONO	Methyl nitrite	1.437	cis structure
rCO	C₄H₈O₂	1,3-Dioxane	1.439
rCO	C₄H₆O	Furan, 2,5-dihydro-	1.440
rCO	C₃H₅ClO	Oxirane, (chloromethyl)-	1.442
rCO	C₄H₁₀O	Ethanol, 1,1-dimethyl-	1.446
rCO	C₃H₆O	Oxetane	1.446
rCO	C₅H₁₂O	Butane, 1-methoxy-	1.448
rCO	C₄H₈O₂	Ethyl acetate	1.448	rg, from O

Average	1.303	±1.312
Min	1.115
Max	1.448

bond type

Species

Name

Length

Comment

rC=O

CO⁺

carbon monoxide cation

1.115

rC#O

Carbon monoxide

1.128

rC=O

BH₃CO

Borane carbonyl

1.135

rC=O

HOCO⁺

Hydrocarboxyl cation

1.140

rC#O

Fe(CO)₅

Iron pentacarbonyl

1.145

average of equitorial and axial

rC=O

C₃O₂

Carbon suboxide

1.146

from crystal structure

rC=O

OCSe

Carbonyl selenide

1.159

rC=O

OCS

Carbonyl sulfide

1.160

rC=O

CH₂CO

Ketene

1.162

rs structure

rC=O

CO₂

Carbon dioxide

1.162

rC=O

HNCO

Isocyanic acid

1.164

derived from earlier work, mistype in 1997BRO/BER:9764

rC=O

C₃H₄O

Methylketene

1.171

rC=O

COBr₂

Carbonic dibromide

1.172

rC=O

CF₂O

Carbonic difluoride

1.174

rC=O

CCl₂O

Phosgene

1.177

re value

rC=O

FCO

Carbonyl fluoride

1.180

rC=O

HFCO

formyl fluoride

1.181

rC=O

CH₃COF

Acetyl fluoride

1.181

rC=O

ClCOClCO

Oxalyl chloride

1.182

rC=O

CHOOCHO

diformyl ether

1.184

rC=O

CH₃COCl

Acetyl Chloride

1.187

rC=O

C₃H₂O₃

vinylene carbonate

1.191

rC=O

C₃H₄O

Cyclopropanone

1.191

rC=O

CF₃COOH

trifluoroacetic acid

1.192

rC=O

CH₃CH(NH₂)COOH

Alanine

1.192

rC=O

C₄H₂O₃

Maleic Anhydride

1.192

rC=O

CHOOCHO

diformyl ether

1.195

rC=O

HCO

Formyl radical

1.198

rC=O

CH₃OCHO

methyl formate

1.200

rC=O

HCOOH

Formic acid

1.202

rC=O

C₄H₆O

Cyclobutanone

1.202

rC=O

C₄H₈O₂

Ethyl acetate

1.203

rC=O

H₂CO

Formaldehyde

1.205

rC=O

C₂H₂O₄

Oxalic Acid

1.205

rC=O

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

1.206

rC=O

CH₂ClCHO

chloroacetaldehyde

1.206

rC=O

H₂NCH₂COOH

Glycine

1.207

rC=O

C₆H₁₂O

hexanal

1.208

rC=O

C₅H₄O₂

4-Cyclopentene-1,3-dione

1.208

rC=O

HOCO⁺

Hydrocarboxyl cation

1.209

rC=O

HOCH₂COOH

Hydroxyacetic acid

1.210

rC=O

CHONH₂

formamide

1.210

rC=O

CH₃CH₂CHO

Propanal

1.210

rC=O

C₂H₂O₂

Ethanedial

1.212

rC=O

CH₃COOH

Acetic acid

1.212

rC=O

C₂H₂CO

cyclopropenone

1.212

rC=O

CH₂CHCHO

Acrolein

1.213

rC=O

CH₃COCH₃

Acetone

1.214

rC=O

C₄H₆O₂

2,3-Butanedione

1.214

rC=O

HCCCHO

2-propynal

1.214

rC=O

C₅H₈O

Cyclopentanone

1.215

!assumed

rC=O

C₄H₄N₂O₂

Uracil

1.215

rC=O

CH₂CHCHO

Acrolein

1.215

rC=O

CH₃CHO

Acetaldehyde

1.216

rC=O

C₅H₁₀O

2-Butanone, 3-methyl-

1.217

rC=O

C₂H₄O₄

Formic acid dimer

1.217

rC=O

CH₃COCH₂CH₃

2-Butanone

1.218

rC=O

HCONHCH₃

N-methylformamide

1.219

rC=O

CHOCHCHCH₃

2-Butenal

1.219

!assumed

rC=O

CH₃CONH₂

Acetamide

1.220

rC=O

NH₂CONH₂

Urea

1.221

rC=O

C₃H₇NO

dimethylformamide

1.224

rC=O

C₅H₈O

Methyl cyclopropyl ketone

1.225

rC=O

C₆H₁₀O

cyclohexanone

1.229

rC=O

C₄H₄N₂O₂

Uracil

1.245

rC=O

H₂COO

Dioxymethyl radical

1.272

rCO

C₂H₄O₄

Formic acid dimer

1.320

rCO

CH₃OCHO

methyl formate

1.334

middle O to C=O

rCO

C₂H₂O₄

Oxalic Acid

1.336

rCO

C₄H₅NO

3-Methylisoxazole

1.342

!assumed

rCO

C₄H₅NO

Isoxazole, 5-methyl-

1.342

!assumed

rCO

HCOOH

Formic acid

1.343

rCO

C₃H₃NO

Isoxazole

1.344

rCO

C₄H₈O₂

Ethyl acetate

1.345

rg, from =O to O

rCO

CH₃CH(NH₂)COOH

Alanine

1.347

rCO

HOCH₂COOH

Hydroxyacetic acid

1.349

rCO

CF₃COOH

trifluoroacetic acid

1.353

rCO

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

1.353

C has two C bonds

rCO

H₂NCH₂COOH

Glycine

1.357

rCO

C₃H₃NO

Oxazole

1.357

to side with N

rCO

CH₃COOH

Acetic acid

1.361

rCO

C₄H₄O

Furan

1.362

rCO

C₆H₅OH

phenol

1.364

rCO

C₃H₂O₃

vinylene carbonate

1.364

rCO

CHOOCHO

diformyl ether

1.364

rCO

C₃H₃NO

Oxazole

1.370

opp side of N

rCO

CH₂CHOH

ethenol

1.372

rCO

C₃H₈O₂

Methane, dimethoxy-

1.382

middle C

rCO

C₃H₂O₃

vinylene carbonate

1.385

rCO

C₄H₂O₃

Maleic Anhydride

1.386

rCO

CH₂O₂

Dioxirane

1.388

rCO

CH₃CH₂O

Ethoxy radical

1.388

rCO

CHOOCHO

diformyl ether

1.389

rCO

CH₃OCl

methyl hypochlorite

1.389

rCO

CH₂CHOCHCH₂

Vinyl ether

1.389

average

rCO

C₄H₈O₂

1,3-Dioxane

1.393

to C in between O

rCO

CF₃OF

Trifluoromethylhypofluorite

1.395

rCO

C₆H₅OCH₃

Anisole

1.399

rCO

C₅H₈O

2H-Pyran, 3,4-dihydro-

1.405

!assumed, C has a =

rCO

CH₃O

Methoxy radical

1.405

rCO

HOCH₂COOH

Hydroxyacetic acid

1.406

rCO

CH₃OC₂H₅

Ethane, methoxy-

1.407

ethyl

rCO

C₄H₁₀O

Methyl propyl ether

1.408

propyl side

rCO

C₃H₈O₂

1,3-Propanediol

1.410

rCO

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

1.410

rCO

CH₃OCH₃

Dimethyl ether

1.411

rCO

C₄H₁₀O

Ethoxy ethane

1.411

rCO

C₄H₁₀O

Methyl propyl ether

1.413

methyl side

rCO

C₅H₁₂O

Butane, 1-methoxy-

1.415

from outside

rCO

CH₃OC₂H₅

Ethane, methoxy-

1.415

to methyl

rCO

C₄H₁₀O

Propane, 2-methoxy-

1.416

to end C

rCO

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

1.416

methyl C

rCO

C₅H₈O

2H-Pyran, 3,4-dihydro-

1.420

!assumed, C has a -

rCO

C₂H₆O₂

1,2-Ethanediol

1.420

!assumed

rCO

C₃H₈O₂

Propylene glycol

1.420

rCO

C₅H₁₀O

2H-Pyran, tetrahydro-

1.420

rCO

C₃H₆O₃

1,3,5-Trioxane

1.421

rCO

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

1.422

average

rCO

C₄H₁₀O

Propane, 2-methoxy-

1.422

to propyl side

rCO

C₃H₆O₂

1,3-Dioxolane

1.423

average

rCO

C₂H₄O

Ethylene oxide

1.425

rCO

CH₃OH

Methyl alcohol

1.427

rCO

C₄H₈O

Furan, tetrahydro-

1.428

rCO

C₃H₆O

2-Propen-1-ol

1.428

rCO

C₂H₅NO₃

Nitric acid, ethyl ester

1.430

rCO

CH₃CH₂OH

Ethanol

1.431

rCO

C₃H₈O₂

Methane, dimethoxy-

1.432

end C

rCO

CH₃CH(CH₃)ONO

Isopropyl nitrite

1.432

rCO

C₆H₅OCH₃

Anisole

1.433

rCO

C₃H₆O

Propylene oxide

1.436

!assumed

rCO

CH₃OCHO

methyl formate

1.437

end C

rCO

CH₃NO₃

Methyl nitrate

1.437

rCO

CH₃ONO

Methyl nitrite

1.437

cis structure

rCO

C₄H₈O₂

1,3-Dioxane

1.439

rCO

C₄H₆O

Furan, 2,5-dihydro-

1.440

rCO

C₃H₅ClO

Oxirane, (chloromethyl)-

1.442

rCO

C₄H₁₀O

Ethanol, 1,1-dimethyl-

1.446

rCO

C₃H₆O

Oxetane

1.446

rCO

C₅H₁₂O

Butane, 1-methoxy-

1.448

rCO

C₄H₈O₂

Ethyl acetate

1.448

rg, from O

Average

1.303

±1.312

Min

1.115

Max

1.448

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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