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 MP2/aug-cc-pVTZ

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
HDO	Water-d1	Cs	C2v
C2H4+	Ethylene cation	D2h	D2
HCN-	Hydrogen cyanide anion	Cs	C∞v
NH3NH3	Ammonia Dimer	C2h	Cs
NH3NH3	Ammonia Dimer	C2h	Cs
H2OH2O	water dimer	Cs	C1
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	C2v	D∞h
HCCO	ketenyl radical	C∞v	Cs
C4H6	1-Methylcyclopropene	C1	Cs
CHCCH2CH3	1-Butyne	Cs	C1
C3H4O	Methylketene	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH3OOCH3	dimethylperoxide	C2h	C2
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H6	Cyclopropylacetylene	Cs	C1
C5H8	1,3-Pentadiene, (Z)-	Cs	C1
C4H6O	Cyclobutanone	C2v	Cs
C6H10	3-Hexyne	C2v	C2
C5H8O	Cyclopentanone	C2	C1