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

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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.C.6.

Vibrational Intensity Comparison (Calculated vs Experiment) For One Mode

So far we have experimental intensity data for only a few molecules:

C13H10	Fluorene
C2H2	Acetylene
C2H4	Ethylene
C2H6	Ethane
CCl2O	Phosgene
CF2Cl2	difluorodichloromethane
CF2O	Carbonic difluoride
CF3Br	Bromotrifluoromethane
CF3Cl	Methane, chlorotrifluoro-
CF4	Carbon tetrafluoride
CFCl3	Trichloromonofluoromethane
CH2CF2	Ethene, 1,1-difluoro-
CH2F2	Methane, difluoro-
CH2NN	diazomethane
CH3Cl	Methyl chloride
CH3F	Methyl fluoride
CH4	Methane
CHF3	Methane, trifluoro-
CO2	Carbon dioxide
CS2	Carbon disulfide
F2O	Difluorine monoxide
GeH4	Germane
H2CO	Formaldehyde
H2O	Water
HCl	Hydrogen chloride
HCN	Hydrogen cyanide
N2O	Nitrous oxide
NF3	Nitrogen trifluoride
NH3	Ammonia
O3	Ozone
OCS	Carbonyl sulfide
PF3	Phosphorus trifluoride
SiH4	Silane
SO2	Sulfur dioxide

Please enter the chemical formula

Rules for chemical formula

• Enter a sequence of element symbols followed by numbers to specify the amounts of desired elements (e.g., C6H6).
• Elements may be in any order.
• If only one of a given atom is desired, you may omit the number after the element symbol.
• Parentheses may be used to group atoms.
• Multiple specifications for an atom will be added. This means that CH3(CH2)4CH3 will be treated the same as C6H14.
• A comma delimited list of several species may be entered.
• Ions are indicated by placing + or - at the end of the formula (CH3+, BF4-, CO3--)

Species in the CCCBDB

• Mostly atoms with atomic number less than than 36 (Krypton), except for most of the transition metals. See section I.B.1 for a periodic table view.
• Six or fewer heavy atoms and twenty or fewer total atoms. Exception: Versions 8 and higher have a few substituted benzenes with more than six heavy atoms. Versions 12 and higher have bromine-containing molecules.