National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 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.

return to home page

II.A.3. (XII.A.1.)

Listing of experimental geometry data for H2CO (Formaldehyde)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
9.40530 1.29530 1.13420
Rotational Constants from 1966Herzberg
Calculated rotational constants for H2CO (Formaldehyde).

Point Group C2v

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
rCH 1.111 2 3 Gurvich
rCO 1.205 1 2 Gurvich
aHCH 116.133 3 2 4 Gurvich
aHCO 121.9 1 2 3 Gurvich from aHCH by symmetry
picture of Formaldehyde

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
C=O 1

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 1.2050
C2 0.0000 0.0000 0.0000
H3 0.0000 0.9429 -0.5876
H4 0.0000 -0.9429 -0.5876

Atom - Atom Distances (Å)

  O1 C2 H3 H4
O11.20502.02552.0255
C21.20501.11101.1110
H32.02551.11101.8857
H42.02551.11101.8857

Calculated geometries for H2CO (Formaldehyde).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext