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 [email protected].

IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at CCSD(T)=FULL/aug-cc-pVTZ

		Point group
Species	Name	Experimental	Calculated
SiH5+	Silane, protonated	Cs	C1
BeOH	beryllium monohydroxide	Cs	C∞v
CH3CHO	Acetaldehyde	Cs	C1
CH3CHO+	acetaldehyde cation	Cs	C1
Br3-	tribromide anion	D∞h	C2v
HCONHCH3	N-methylformamide	Cs	C1