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	-344.361220
Energy at 298.15K	-344.371266
Nuclear repulsion energy	263.973451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3612	21.62
2	A	3655	3595	10.13
3	A	3542	3484	41.54
4	A	3004	2955	51.17
5	A	3002	2952	40.28
6	A	2967	2918	44.46
7	A	2950	2902	37.40
8	A	2929	2881	51.73
9	A	1497	1473	7.07
10	A	1483	1459	12.52
11	A	1425	1401	52.57
12	A	1421	1398	13.55
13	A	1391	1368	20.18
14	A	1338	1316	5.84
15	A	1303	1282	35.89
16	A	1247	1227	20.31
17	A	1221	1201	14.13
18	A	1193	1173	1.87
19	A	1174	1155	25.03
20	A	1109	1090	26.63
21	A	1072	1054	54.72
22	A	1053	1035	98.22
23	A	1040	1023	77.26
24	A	974	957	20.27
25	A	920	905	9.32
26	A	812	798	12.44
27	A	640	629	26.02
28	A	507	498	112.77
29	A	471	464	7.62
30	A	393	387	4.73
31	A	276	271	4.80
32	A	249	245	33.54
33	A	223	220	96.60
34	A	213	209	68.13
35	A	164	161	28.67
36	A	98	96	2.50

Atom	x (Å)	y (Å)	z (Å)
H1	-1.584	-0.577	1.449
H2	-0.177	-1.577	0.913
C3	-0.839	-0.731	0.643
H4	0.367	0.861	1.457
C5	-0.016	0.547	0.468
H6	1.671	1.325	-0.622
H7	0.815	-0.020	-1.450
C8	1.185	0.340	-0.467
H9	2.774	-0.798	-0.491
O10	2.064	-0.605	0.151
H11	-2.223	-1.580	-0.471
O12	-1.491	-0.952	-0.622
H13	-1.429	1.133	-0.673
O14	-0.847	1.594	-0.026

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8072	1.1081	2.4230	2.1641	4.3010	3.8038	3.4895	4.7752	3.8717	2.2592	2.1073	2.7299	2.7255
H2	1.8072		1.1071	2.5555	2.1760	3.7672	2.9990	2.7263	3.3593	2.5585	2.4709	2.1159	3.3805	3.3741
C3	1.1081	1.1071		2.1565	1.5307	3.4828	2.7612	2.5449	3.7875	2.9470	1.9694	1.4410	2.3575	2.4197
H4	2.4230	2.5555	2.1565		1.1056	2.4974	3.0702	2.1544	3.5128	2.5944	4.0477	3.3262	2.7994	2.0520
C5	2.1641	2.1760	1.5307	1.1056		2.1538	2.1660	1.5360	3.2427	2.3986	3.2063	2.3696	1.9084	1.4251
H6	4.3010	3.7672	3.4828	2.4974	2.1538		1.7965	1.1095	2.3968	2.1159	4.8608	3.8971	3.1059	2.6020
H7	3.8038	2.9990	2.7612	3.0702	2.1660	1.7965		1.1102	2.3165	2.1136	3.5529	2.6219	2.6393	2.7197
C8	3.4895	2.7263	2.5449	2.1544	1.5360	1.1095	1.1102		1.9552	1.4310	3.9116	2.9759	2.7390	2.4286
H9	4.7752	3.3593	3.7875	3.5128	3.2427	2.3968	2.3165	1.9552		0.9768	5.0581	4.2704	4.6291	4.3654
O10	3.8717	2.5585	2.9470	2.5944	2.3986	2.1159	2.1136	1.4310	0.9768		4.4405	3.6551	3.9873	3.6527
H11	2.2592	2.4709	1.9694	4.0477	3.2063	4.8608	3.5529	3.9116	5.0581	4.4405		0.9759	2.8344	3.4880
O12	2.1073	2.1159	1.4410	3.3262	2.3696	3.8971	2.6219	2.9759	4.2704	3.6551	0.9759		2.0870	2.6934
H13	2.7299	3.3805	2.3575	2.7994	1.9084	3.1059	2.6393	2.7390	4.6291	3.9873	2.8344	2.0870		0.9847
O14	2.7255	3.3741	2.4197	2.0520	1.4251	2.6020	2.7197	2.4286	4.3654	3.6527	3.4880	2.6934	0.9847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.335	H1	C3	C5	109.143
H1	C3	O12	110.844	H2	C3	C5	110.122
H2	C3	O12	111.604	C3	C5	H4	108.698
C3	C5	C8	112.162	C3	C5	O14	109.843
C3	O12	H11	107.584	H4	C5	C8	108.180
H4	C5	O14	107.685	C5	C3	O12	105.722
C5	C8	H6	107.910	C5	C8	H7	108.806
C5	C8	O10	107.830	C5	O14	H13	103.208
H6	C8	H7	108.065	H6	C8	O10	112.171
H7	C8	O10	111.939	C8	C5	O14	110.144
C8	O10	H9	107.071

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.145
2	H	0.165
3	C	-0.117
4	H	0.157
5	C	0.076
6	H	0.145
7	H	0.141
8	C	-0.100
9	H	0.391
10	O	-0.590
11	H	0.399
12	O	-0.602
13	H	0.394
14	O	-0.602

	x	y	z	Total
	-0.459	-2.077	-0.684	2.234
CHELPG
AIM
ESP

	x	y	z
x	7.288	0.110	-0.008
y	0.110	6.455	-0.173
z	-0.008	-0.173	6.158

<r²>	175.220
(<r²>)^1/2	13.237

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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