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	-53.718527
Energy at 298.15K	-53.728430
Nuclear repulsion energy	112.436399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3674	14.95
2	A	3726	3612	96.02
3	A	3067	2973	60.23
4	A	3063	2970	63.96
5	A	3022	2930	85.24
6	A	3011	2918	18.07
7	A	2977	2886	75.09
8	A	2943	2853	84.87
9	A	1529	1482	2.00
10	A	1516	1469	1.01
11	A	1473	1428	37.12
12	A	1460	1415	68.60
13	A	1445	1401	3.74
14	A	1392	1349	1.32
15	A	1372	1330	0.42
16	A	1303	1263	34.10
17	A	1273	1235	2.30
18	A	1217	1180	12.88
19	A	1190	1154	68.79
20	A	1127	1092	25.86
21	A	1082	1048	72.89
22	A	1067	1034	63.76
23	A	944	915	1.90
24	A	905	878	2.65
25	A	898	871	17.89
26	A	805	780	8.69
27	A	533	516	154.36
28	A	495	479	5.25
29	A	380	369	6.00
30	A	325	315	23.10
31	A	272	264	81.39
32	A	197	190	2.18
33	A	109	106	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	1.049	-0.349
C2	1.298	0.480	0.175
C3	-1.272	0.410	0.304
H4	-0.083	0.911	-1.437
H5	-0.027	2.133	-0.153
O6	1.319	-0.948	-0.088
O7	-1.511	-0.931	-0.138
H8	2.115	-1.323	0.318
H9	-0.654	-1.389	-0.084
H10	2.150	0.968	-0.325
H11	1.383	0.663	1.260
H12	-1.171	0.451	1.406
H13	-2.168	0.984	0.037

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5344	1.5439	1.0988	1.1011	2.4224	2.4834	3.2656	2.5316	2.1787	2.1734	2.1775	2.1762
C2	1.5344		2.5739	2.1660	2.1434	1.4513	3.1585	1.9847	2.7145	1.1018	1.1032	2.7582	3.5052
C3	1.5439	2.5739		2.1675	2.1744	2.9514	1.4321	3.8051	1.9418	3.5234	2.8325	1.1069	1.0975
H4	1.0988	2.1660	2.1675		1.7734	2.6909	2.6690	3.5925	2.7294	2.4949	3.0793	3.0785	2.5550
H5	1.1011	2.1434	2.1744	1.7734		3.3621	3.4047	4.0931	3.5782	2.4745	2.4782	2.5623	2.4376
O6	2.4224	1.4513	2.9514	2.6909	3.3621		2.8306	0.9695	2.0218	2.1009	2.1007	3.2228	3.9887
O7	2.4834	3.1585	1.4321	2.6690	3.4047	2.8306		3.6758	0.9734	4.1280	3.5868	2.0997	2.0327
H8	3.2656	1.9847	3.8051	3.5925	4.0931	0.9695	3.6758		2.7990	2.3796	2.3168	3.8896	4.8737
H9	2.5316	2.7145	1.9418	2.7294	3.5782	2.0218	0.9734	2.7990		3.6705	3.1880	2.4238	2.8183
H10	2.1787	1.1018	3.5234	2.4949	2.4745	2.1009	4.1280	2.3796	3.6705		1.7867	3.7797	4.3331
H11	2.1734	1.1032	2.8325	3.0793	2.4782	2.1007	3.5868	2.3168	3.1880	1.7867		2.5660	3.7691
H12	2.1775	2.7582	1.1069	3.0785	2.5623	3.2228	2.0997	3.8896	2.4238	3.7797	2.5660		1.7756
H13	2.1762	3.5052	1.0975	2.5550	2.4376	3.9887	2.0327	4.8737	2.8183	4.3331	3.7691	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.420	C1	C2	H10	110.397
C1	C2	H11	109.890	C1	C3	O7	113.068
C1	C3	H12	109.354	C1	C3	H13	109.800
C2	C1	C3	113.467	C2	C1	H4	109.573
C2	C1	H5	107.697	C2	O6	H8	108.497
C3	C1	H4	109.042	C3	C1	H5	109.445
C3	O7	H9	106.078	H4	C1	H5	107.441
O6	C2	H10	109.990	O6	C2	H11	109.892
O7	C3	H12	110.923	O7	C3	H13	106.190
H10	C2	H11	108.249	H12	C3	H13	107.306

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)

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	C	-0.315
2	C	-0.127
3	C	-0.116
4	H	0.167
5	H	0.154
6	O	-0.596
7	O	-0.557
8	H	0.412
9	H	0.416
10	H	0.155
11	H	0.136
12	H	0.111
13	H	0.160

	x	y	z	Total
	3.212	1.490	1.268	3.761
CHELPG
AIM
ESP

	x	y	z
x	7.177	-0.141	0.099
y	-0.141	6.807	0.035
z	0.099	0.035	5.975

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)