National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.1. (XV.A.)

Listing of experimental data for H2POH (Phosphinous acid)

State Conformation
1A1' CS trans
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A' 3644 webbook      
2 A' 2305 webbook      
3 A' 1124 webbook      
4 A' 1075 webbook      
5 A' 915 webbook      
6 A' 797 webbook      
7 A" 2278 webbook      
8 A" 848 webbook      
9 A" 375 webbook      

Calculated vibrational frequencies for H2POH (Phosphinous acid).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for H2POH (Phosphinous acid).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Phosphinous acid

Point Group Cs

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4


Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å


Calculated geometries for H2POH (Phosphinous acid).

Bond descriptions

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


Atom 1 Atom 2
P1 O2
P1 H4
P1 H5
O2 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for H2POH (Phosphinous acid).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for H2POH (Phosphinous acid).

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