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	-341.539930
Energy at 298.15K	-341.550403
HF Energy	-340.912466
Nuclear repulsion energy	263.552692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3395	6.03
2	A	3532	3371	1.20
3	A	3471	3313	28.48
4	A	3169	3025	20.10
5	A	3160	3016	39.93
6	A	3127	2985	25.95
7	A	3084	2944	27.73
8	A	3078	2938	38.33
9	A	1621	1547	8.05
10	A	1605	1532	8.57
11	A	1501	1433	27.07
12	A	1470	1403	44.68
13	A	1461	1394	2.11
14	A	1428	1363	25.24
15	A	1369	1307	30.34
16	A	1315	1255	19.08
17	A	1264	1207	15.68
18	A	1247	1190	1.25
19	A	1211	1156	33.96
20	A	1158	1105	4.03
21	A	1089	1040	21.39
22	A	1040	993	74.03
23	A	1023	976	75.26
24	A	981	936	10.11
25	A	956	912	17.96
26	A	834	796	18.23
27	A	652	622	34.88
28	A	598	571	143.05
29	A	486	464	12.56
30	A	399	381	13.18
31	A	312	298	2.25
32	A	273	261	103.64
33	A	260	249	52.85
34	A	248	236	128.43
35	A	188	180	14.48
36	A	113	108	1.15

Atom	x (Å)	y (Å)	z (Å)
H1	-1.461	-0.732	1.493
H2	0.031	-1.550	0.896
C3	-0.722	-0.788	0.685
H4	0.341	0.944	1.450
C5	-0.036	0.570	0.496
H6	1.571	1.417	-0.667
H7	0.715	0.044	-1.435
C8	1.123	0.432	-0.495
H9	2.775	-0.719	-0.516
O10	2.060	-0.516	0.139
H11	-1.938	-1.821	-0.576
O12	-1.385	-1.002	-0.628
H13	-1.551	0.980	-0.649
O14	-1.009	1.537	-0.025

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8033	1.0966	2.4614	2.1723	4.2982	3.7297	3.4612	4.6884	3.7782	2.3860	2.1398	2.7434	2.7672
H2	1.8033		1.0920	2.5734	2.1585	3.6901	2.9056	2.6556	3.1959	2.3995	2.4734	2.1516	3.3600	3.3855
C3	1.0966	1.0920		2.1720	1.5334	3.4566	2.6928	2.5065	3.6982	2.8479	2.0330	1.4861	2.3646	2.4483
H4	2.4614	2.5734	2.1720		1.0917	2.4934	3.0455	2.1577	3.5434	2.6084	4.1162	3.3295	2.8265	2.0859
C5	2.1723	2.1585	1.5334	1.0917		2.1569	2.1382	1.5311	3.2542	2.3873	3.2378	2.3569	1.9429	1.4677
H6	4.2982	3.6901	3.4566	2.4934	2.1569		1.7915	1.0963	2.4570	2.1504	4.7755	3.8195	3.1523	2.6613
H7	3.7297	2.9056	2.6928	3.0455	2.1382	1.7915		1.0959	2.3811	2.1442	3.3547	2.4805	2.5745	2.6820
C8	3.4612	2.6556	2.5065	2.1577	1.5311	1.0963	1.0959		2.0136	1.4753	3.8011	2.8913	2.7336	2.4472
H9	4.6884	3.1959	3.6982	3.5434	3.2542	2.4570	2.3811	2.0136		0.9910	4.8405	4.1708	4.6494	4.4332
O10	3.7782	2.3995	2.8479	2.6084	2.3873	2.1504	2.1442	1.4753	0.9910		4.2655	3.5619	3.9866	3.6959
H11	2.3860	2.4734	2.0330	4.1162	3.2378	4.7755	3.3547	3.8011	4.8405	4.2655		0.9898	2.8280	3.5276
O12	2.1398	2.1516	1.4861	3.3295	2.3569	3.8195	2.4805	2.8913	4.1708	3.5619	0.9898		1.9885	2.6369
H13	2.7434	3.3600	2.3646	2.8265	1.9429	3.1523	2.5745	2.7336	4.6494	3.9866	2.8280	1.9885		0.9974
O14	2.7672	3.3855	2.4483	2.0859	1.4677	2.6613	2.6820	2.4472	4.4332	3.6959	3.5276	2.6369	0.9974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.965	H1	C3	C5	110.266
H1	C3	O12	110.998	H2	C3	C5	109.452
H2	C3	O12	112.243	C3	C5	H4	110.532
C3	C5	C8	109.749	C3	C5	O14	109.316
C3	O12	H11	108.731	H4	C5	C8	109.567
H4	C5	O14	108.283	C5	C3	O12	102.611
C5	C8	H6	109.238	C5	C8	H7	107.814
C5	C8	O10	105.119	C5	O14	H13	102.350
H6	C8	H7	109.613	H6	C8	O10	112.656
H7	C8	O10	112.169	C8	C5	O14	109.366
C8	O10	H9	107.842

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.181	0.027
2	H	0.206	0.049
3	C	-0.156	0.094
4	H	0.211	0.041
5	C	0.007	0.283
6	H	0.181	0.019
7	H	0.182	0.013
8	C	-0.131	0.175
9	H	0.349	0.425
10	O	-0.578	-0.672
11	H	0.360	0.424
12	O	-0.582	-0.627
13	H	0.357	0.404
14	O	-0.586	-0.655

	x	y	z	Total
	0.023	-2.783	-0.837	2.906
CHELPG
AIM
ESP	0.033	-2.795	-0.851	2.922

	x	y	z
x	6.181	0.099	0.168
y	0.099	5.608	-0.040
z	0.168	-0.040	5.290

<r²>	173.132
(<r²>)^1/2	13.158

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

using model chemistry: MP2/3-21G

States and conformations

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