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 HF (Hydrogen fluoride)

Rotational Constants (cm^-1)

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

A	B	C
	20.95373	20.95373

Rotational Constants from 1999LeR:189
Calculated rotational constants for HF (Hydrogen fluoride).

Point Group C_∞v

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
rHF	0.917	1	2			NISTdiatomic	re

Bond descriptions

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

Bond Type	Count
H-F	1

Atom	x (Å)	y (Å)	z (Å)
F1	0.0000	0.0000	0.0000
H2	0.0000	0.0000	0.9168

Atom - Atom Distances (Å)

	F1	H2
F1		0.9168
H2	0.9168

Calculated geometries for HF (Hydrogen fluoride).

---

---

Browse
Previous	Next