National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

II.A.3. (XII.A.1.)

Listing of experimental geometry data for FCO (Carbonyl fluoride)

Rotational Constants (cm^-1)

See section I.F.4 to change rotational constant units

A	B	C
6.37775	0.38247	0.36009

Rotational Constants from 1981Nag/Yam:249
Calculated rotational constants for FCO (Carbonyl fluoride).

Point Group C_s

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)

Description	Value	Connectivity				Reference	Comment
		Atom 1	Atom 2	Atom 3	Atom 4
rCO	1.180	2	3			1981Nag/Yam:249
rCF	1.326	1	2			1981Nag/Yam:249
aFCO	127.14	1	2	3		1981Nag/Yam:249

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
C-F	1
C=O	1

Atom	x (Å)	y (Å)	z (Å)
F1	-1.0211	-0.4211	0.0000
C2	0.0000	0.4249	0.0000
O3	1.1487	0.1550	0.0000

Atom - Atom Distances (Å)

	F1	C2	O3
F1		1.3260	2.2450
C2	1.3260		1.1800
O3	2.2450	1.1800

Calculated geometries for FCO (Carbonyl fluoride).

---

---

Browse
Previous	Next