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	-268.776248
Energy at 298.15K	-268.786302
Nuclear repulsion energy	194.228953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3744	3602
2	A	3716	3575
3	A	3106	2989
4	A	3095	2977
5	A	3053	2937
6	A	3044	2928
7	A	3007	2893
8	A	2975	2863
9	A	1570	1511
10	A	1557	1498
11	A	1513	1456
12	A	1500	1443
13	A	1480	1424
14	A	1425	1371
15	A	1406	1353
16	A	1333	1283
17	A	1300	1251
18	A	1243	1195
19	A	1222	1176
20	A	1159	1115
21	A	1123	1081
22	A	1114	1071
23	A	981	944
24	A	933	897
25	A	928	893
26	A	837	806
27	A	555	534
28	A	515	496
29	A	392	377
30	A	339	326
31	A	286	275
32	A	223	215
33	A	106	102

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.040	-0.351
C2	-1.257	0.410	0.304
O3	-1.498	-0.922	-0.137
C4	1.287	0.474	0.177
O5	1.301	-0.941	-0.093
H6	-0.081	0.878	-1.437
H7	-0.023	2.127	-0.173
H8	2.089	-1.323	0.330
H9	-0.641	-1.382	-0.066
H10	2.145	0.965	-0.311
H11	1.361	0.656	1.264
H12	-1.150	0.456	1.406
H13	-2.156	0.983	0.040

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5319	2.4632	1.5228	2.3966	1.0994	1.1020	3.2423	2.5153	2.1713	2.1617	2.1666	2.1680
C2	1.5319		1.4235	2.5482	2.9196	2.1531	2.1680	3.7686	1.9311	3.5019	2.7991	1.1076	1.0981
O3	2.4632	1.4235		3.1312	2.7993	2.6348	3.3876	3.6399	0.9757	4.1068	3.5532	2.0975	2.0235
C4	1.5228	2.5482	3.1312		1.4399	2.1547	2.1381	1.9735	2.6869	1.1026	1.1041	2.7291	3.4830
O5	2.3966	2.9196	2.7993	1.4399		2.6509	3.3419	0.9729	1.9911	2.0955	2.0959	3.1939	3.9581
H6	1.0994	2.1531	2.6348	2.1547	2.6509		1.7781	3.5609	2.7024	2.4970	3.0697	3.0664	2.5493
H7	1.1020	2.1680	3.3876	2.1381	3.3419	1.7781		4.0762	3.5649	2.4640	2.4779	2.5599	2.4297
H8	3.2423	3.7686	3.6399	1.9735	0.9729	3.5609	4.0762		2.7593	2.3761	2.3065	3.8491	4.8398
H9	2.5153	1.9311	0.9757	2.6869	1.9911	2.7024	3.5649	2.7593		3.6509	3.1512	2.4096	2.8112
H10	2.1713	3.5019	4.1068	1.1026	2.0955	2.4970	2.4640	2.3761	3.6509		1.7856	3.7500	4.3155
H11	2.1617	2.7991	3.5532	1.1041	2.0959	3.0697	2.4779	2.3065	3.1512	1.7856		2.5226	3.7375
H12	2.1666	1.1076	2.0975	2.7291	3.1939	3.0664	2.5599	3.8491	2.4096	3.7500	2.5226		1.7758
H13	2.1680	1.0981	2.0235	3.4830	3.9581	2.5493	2.4297	4.8398	2.8112	4.3155	3.7375	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	28.923	C1	C2	H10	22.734
C1	C2	H11	50.033	C1	C3	O7	11.920
C1	C3	H12	56.039	C1	C3	H13	56.779
C2	C1	C3	32.177	C2	C1	H4	113.062
C2	C1	H5	93.385	C2	O6	H8	78.286
C3	C1	H4	100.895	C3	C1	H5	70.326
C3	O7	H9	15.871	H4	C1	H5	34.858
O6	C2	H10	44.993	O6	C2	H11	75.356
O7	C3	H12	49.006	O7	C3	H13	45.161
H10	C2	H11	30.394	H12	C3	H13	51.012

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

using model chemistry: CCSD(T)/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

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

using model chemistry: CCSD(T)/6-31G*

States and conformations

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