CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-69.588151
Energy at 298.15K	-69.598228
Nuclear repulsion energy	150.170272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3607	10.29
2	A	3679	3585	5.11
3	A	3614	3522	25.68
4	A	3084	3005	60.70
5	A	3080	3002	34.34
6	A	3059	2981	25.22
7	A	3002	2925	29.23
8	A	2997	2921	65.12
9	A	1525	1487	7.80
10	A	1514	1475	10.37
11	A	1443	1406	3.75
12	A	1419	1383	11.17
13	A	1406	1370	17.88
14	A	1368	1333	18.63
15	A	1296	1263	56.88
16	A	1268	1236	14.19
17	A	1211	1180	6.52
18	A	1202	1171	1.23
19	A	1150	1121	26.48
20	A	1125	1096	9.30
21	A	1073	1046	72.60
22	A	1017	991	107.18
23	A	997	971	82.23
24	A	960	935	26.95
25	A	928	904	18.77
26	A	816	795	24.07
27	A	630	614	37.10
28	A	491	478	177.28
29	A	463	451	8.59
30	A	387	377	8.05
31	A	265	259	20.50
32	A	253	246	150.72
33	A	240	234	53.28
34	A	230	224	97.87
35	A	139	136	34.42
36	A	89	87	2.87

Atom	x (Å)	y (Å)	z (Å)
H1	-1.554	-0.611	1.479
H2	-0.155	-1.585	0.882
C3	-0.822	-0.741	0.669
H4	0.385	0.873	1.457
C5	-0.004	0.549	0.486
H6	1.676	1.338	-0.621
H7	0.820	-0.010	-1.452
C8	1.180	0.367	-0.484
H9	2.892	-0.737	-0.396
O10	2.090	-0.609	0.149
H11	-2.116	-1.717	-0.588
O12	-1.529	-0.936	-0.619
H13	-1.486	1.241	-0.658
O14	-0.873	1.630	0.006

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8065	1.0995	2.4419	2.1753	4.3173	3.8198	3.5051	4.8268	3.8788	2.4106	2.1233	2.8287	2.7666
H2	1.8065		1.0969	2.5814	2.1753	3.7623	2.9802	2.7313	3.4110	2.5551	2.4544	2.1363	3.4831	3.4089
C3	1.0995	1.0969		2.1644	1.5382	3.4966	2.7806	2.5625	3.8636	2.9608	2.0505	1.4820	2.4761	2.4626
H4	2.4419	2.5814	2.1644		1.0950	2.4903	3.0715	2.1580	3.5086	2.6095	4.1406	3.3538	2.8480	2.0648
C5	2.1753	2.1753	1.5382	1.0950		2.1613	2.1796	1.5418	3.2890	2.4156	3.2781	2.3983	1.9964	1.4683
H6	4.3173	3.7623	3.4966	2.4903	2.1613		1.7998	1.0987	2.4156	2.1337	4.8690	3.9294	3.1630	2.6411
H7	3.8198	2.9802	2.7806	3.0715	2.1796	1.7998		1.0993	2.4358	2.1293	3.5043	2.6591	2.7412	2.7721
C8	3.5051	2.7313	2.5625	2.1580	1.5418	1.0987	1.0993		2.0387	1.4765	3.9006	3.0091	2.8107	2.4599
H9	4.8268	3.4110	3.8636	3.5086	3.2890	2.4156	2.4358	2.0387		0.9787	5.1059	4.4306	4.8107	4.4654
O10	3.8788	2.5551	2.9608	2.6095	2.4156	2.1337	2.1293	1.4765	0.9787		4.4111	3.7138	4.1055	3.7161
H11	2.4106	2.4544	2.0505	4.1406	3.2781	4.8690	3.5043	3.9006	5.1059	4.4111		0.9772	3.0253	3.6191
O12	2.1233	2.1363	1.4820	3.3538	2.3983	3.9294	2.6591	3.0091	4.4306	3.7138	0.9772		2.1780	2.7212
H13	2.8287	3.4831	2.4761	2.8480	1.9964	3.1630	2.7412	2.8107	4.8107	4.1055	3.0253	2.1780		0.9834
O14	2.7666	3.4089	2.4626	2.0648	1.4683	2.6411	2.7721	2.4599	4.4654	3.7161	3.6191	2.7212	0.9834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.666	H1	C3	C5	109.996
H1	C3	O12	109.784	H2	C3	C5	110.150
H2	C3	O12	110.984	C3	C5	H4	109.410
C3	C5	C8	112.604	C3	C5	O14	109.963
C3	O12	H11	111.326	H4	C5	C8	108.668
H4	C5	O14	106.411	C5	C3	O12	105.123
C5	C8	H6	108.713	C5	C8	H7	110.096
C5	C8	O10	106.300	C5	O14	H13	107.370
H6	C8	H7	109.936	H6	C8	O10	111.056
H7	C8	O10	110.660	C8	C5	O14	109.586
C8	O10	H9	110.637

All results from a given calculation for C₃H₈O₃ (1,2,3-Propanetriol)

using model chemistry: B3LYP/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	H	0.148
2	H	0.167
3	C	-0.227
4	H	0.150
5	C	0.130
6	H	0.149
7	H	0.139
8	C	-0.203
9	H	0.342
10	O	-0.493
11	H	0.352
12	O	-0.522
13	H	0.353
14	O	-0.486

	x	y	z	Total
	0.083	-2.529	-0.750	2.639
CHELPG
AIM
ESP

	x	y	z
x	7.510	0.057	0.100
y	0.057	6.785	-0.187
z	0.100	-0.187	6.497

<r²>	148.598
(<r²>)^1/2	12.190

All results from a given calculation for C3H8O3 (1,2,3-Propanetriol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₈O₃ (1,2,3-Propanetriol)