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	-268.949689
Energy at 298.15K	-268.959783
Nuclear repulsion energy	194.850415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3746	28.33
2	A	3886	3708	112.76
3	A	3113	2970	36.57
4	A	3105	2963	50.32
5	A	3066	2926	65.70
6	A	3055	2915	11.38
7	A	3020	2882	57.33
8	A	2993	2855	64.68
9	A	1552	1481	2.36
10	A	1540	1469	2.07
11	A	1509	1439	84.52
12	A	1496	1427	4.47
13	A	1481	1413	3.49
14	A	1432	1366	0.74
15	A	1404	1340	0.18
16	A	1336	1275	34.32
17	A	1311	1250	4.55
18	A	1255	1197	10.45
19	A	1225	1169	54.14
20	A	1163	1109	29.69
21	A	1136	1083	31.69
22	A	1127	1075	79.41
23	A	987	941	1.49
24	A	939	896	9.19
25	A	927	885	5.67
26	A	838	800	8.57
27	A	573	546	136.99
28	A	513	489	2.58
29	A	397	378	4.90
30	A	331	316	17.67
31	A	276	263	83.54
32	A	215	205	1.61
33	A	108	104	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	1.039	-0.348
C2	1.296	0.464	0.161
C3	-1.248	0.405	0.318
H4	-0.092	0.887	-1.432
H5	-0.015	2.121	-0.156
O6	1.292	-0.946	-0.079
O7	-1.509	-0.905	-0.149
H8	2.068	-1.316	0.341
H9	-0.665	-1.361	-0.106
H10	2.142	0.939	-0.356
H11	1.389	0.667	1.239
H12	-1.111	0.420	1.413
H13	-2.139	0.999	0.090

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5239	1.5324	1.0969	1.0988	2.3945	2.4558	3.2225	2.4963	2.1653	2.1552	2.1612	2.1634
C2	1.5239		2.5487	2.1544	2.1356	1.4302	3.1365	1.9490	2.6922	1.0994	1.1011	2.7130	3.4771
C3	1.5324	2.5487		2.1511	2.1649	2.9038	1.4151	3.7362	1.9077	3.4968	2.8055	1.1042	1.0952
H4	1.0969	2.1544	2.1511		1.7761	2.6653	2.6199	3.5588	2.6717	2.4804	3.0621	3.0577	2.5533
H5	1.0988	2.1356	2.1649	1.7761		3.3339	3.3744	4.0492	3.5422	2.4670	2.4557	2.5605	2.4152
O6	2.3945	1.4302	2.9038	2.6653	3.3339		2.8024	0.9575	2.0010	2.0860	2.0854	3.1410	3.9477
O7	2.4558	3.1365	1.4151	2.6199	3.3744	2.8024		3.6345	0.9604	4.0956	3.5776	2.0868	2.0196
H8	3.2225	1.9490	3.7362	3.5588	4.0492	0.9575	3.6345		2.7705	2.3614	2.2804	3.7776	4.8091
H9	2.4963	2.6922	1.9077	2.6717	3.5422	2.0010	0.9604	2.7705		3.6377	3.1852	2.3835	2.7896
H10	2.1653	1.0994	3.4968	2.4804	2.4670	2.0860	4.0956	2.3614	3.6377		1.7843	3.7387	4.3049
H11	2.1552	1.1011	2.8055	3.0621	2.4557	2.0854	3.5776	2.2804	3.1852	1.7843		2.5182	3.7258
H12	2.1612	2.7130	1.1042	3.0577	2.5605	3.1410	2.0868	3.7776	2.3835	3.7387	2.5182		1.7732
H13	2.1634	3.4771	1.0952	2.5533	2.4152	3.9477	2.0196	4.8091	2.7896	4.3049	3.7258	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.261	C1	C2	H10	110.210
C1	C2	H11	109.318	C1	C3	O7	112.796
C1	C3	H12	109.026	C1	C3	H13	109.723
C2	C1	C3	113.009	C2	C1	H4	109.500
C2	C1	H5	107.938	C2	O6	H8	107.780
C3	C1	H4	108.663	C3	C1	H5	109.635
C3	O7	H9	105.235	H4	C1	H5	107.977
O6	C2	H10	110.420	O6	C2	H11	110.270
O7	C3	H12	111.255	O7	C3	H13	106.426
H10	C2	H11	108.355	H12	C3	H13	107.449

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

using model chemistry: QCISD/6-311G**

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

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

using model chemistry: QCISD/6-311G**

States and conformations

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