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.

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

Species with point groups that differ from experiment at B3LYP/CEP-121G

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
SiH2D2	silane-d2	C2v	C2
C2H	Ethynyl radical	C∞v	Cs
C2H4+	Ethylene cation	D2h	D2
BeOH	beryllium monohydroxide	Cs	C∞v
BeOH	beryllium monohydroxide	Cs	C∞v
H2OH2O	water dimer	Cs	C1
ClF	Chlorine monofluoride	C∞v	D∞h
NHCHNH2	aminomethanimine	C1	Cs
BO2	Boron dioxide	D∞h	C∞v
BO2	Boron dioxide	D∞h	C∞v
HCCO	ketenyl radical	C∞v	Cs
CaF2	Calcium difluoride	C2v	D∞h
C4H6	1-Methylcyclopropene	C1	Cs
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH3COCH3	Acetone	C2v	C2
SO3-	Sulfur trioxide anion	D3h	C3v
NH2CSNH2	Thiourea	C2	C2v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C2H6N2O	Urea, methyl-	Cs	C1
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H10	3-Hexyne	C2v	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C6H5NH2	aniline	Cs	C2v
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C6H12O2	Hexanoic acid	Cs	C1
CH3COC6H5	acetophenone	C1	Cs
Fe(CO)5	Iron pentacarbonyl	C4v	C1