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	-269.678736
Energy at 298.15K	-269.688679
HF Energy	-269.678736
Nuclear repulsion energy	194.437004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3706	31.95
2	A	3751	3626	120.52
3	A	3066	2964	38.34
4	A	3060	2958	50.29
5	A	3027	2927	47.92
6	A	3013	2913	22.61
7	A	2983	2884	57.94
8	A	2944	2846	69.30
9	A	1526	1475	2.17
10	A	1513	1463	1.47
11	A	1465	1417	22.49
12	A	1453	1404	62.84
13	A	1448	1400	2.39
14	A	1390	1344	1.62
15	A	1382	1336	2.11
16	A	1306	1263	23.36
17	A	1280	1238	3.93
18	A	1226	1185	9.36
19	A	1198	1158	50.35
20	A	1134	1097	20.94
21	A	1086	1050	81.76
22	A	1072	1036	66.58
23	A	955	923	2.81
24	A	915	885	0.92
25	A	907	877	20.23
26	A	813	786	8.24
27	A	522	505	115.26
28	A	502	485	12.80
29	A	384	371	5.25
30	A	329	318	12.00
31	A	268	259	76.31
32	A	194	187	3.25
33	A	108	104	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	1.020	-0.361
C2	1.288	0.472	0.181
C3	-1.252	0.414	0.309
H4	-0.071	0.803	-1.431
H5	-0.023	2.109	-0.245
O6	1.333	-0.935	-0.086
O7	-1.538	-0.904	-0.137
H8	2.135	-1.312	0.287
H9	-0.720	-1.412	-0.067
H10	2.140	0.987	-0.282
H11	1.336	0.653	1.264
H12	-1.115	0.432	1.401
H13	-2.138	1.012	0.086

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5183	1.5271	1.0927	1.0950	2.3941	2.4602	3.2413	2.5475	2.1619	2.1482	2.1555	2.1643
C2	1.5183		2.5434	2.1342	2.1392	1.4337	3.1588	1.9784	2.7647	1.0977	1.0982	2.6943	3.4694
C3	1.5271	2.5434		2.1381	2.1655	2.9430	1.4202	3.8019	1.9385	3.4899	2.7689	1.1005	1.0921
H4	1.0927	2.1342	2.1381		1.7647	2.6080	2.5957	3.5062	2.6807	2.4984	3.0435	3.0403	2.5722
H5	1.0950	2.1392	2.1655	1.7647		3.3362	3.3737	4.0794	3.5934	2.4365	2.4983	2.5905	2.4057
O6	2.3941	1.4337	2.9430	2.6080	3.3362		2.8718	0.9616	2.1084	2.0933	2.0843	3.1740	3.9842
O7	2.4602	3.1588	1.4202	2.5957	3.3737	2.8718		3.7201	0.9650	4.1373	3.5558	2.0802	2.0200
H8	3.2413	1.9784	3.8019	3.5062	4.0794	0.9616	3.7201		2.8794	2.3679	2.3350	3.8528	4.8688
H9	2.5475	2.7647	1.9385	2.6807	3.5934	2.1084	0.9650	2.8794		3.7387	3.2034	2.3893	2.8122
H10	2.1619	1.0977	3.4899	2.4984	2.4365	2.0933	4.1373	2.3679	3.7387		1.7734	3.7052	4.2937
H11	2.1482	1.0982	2.7689	3.0435	2.4983	2.0843	3.5558	2.3350	3.2034	1.7734		2.4646	3.6862
H12	2.1555	2.6943	1.1005	3.0403	2.5905	3.1740	2.0802	3.8528	2.3893	3.7052	2.4646		1.7643
H13	2.1643	3.4694	1.0921	2.5722	2.4057	3.9842	2.0200	4.8688	2.8122	4.2937	3.6862	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.355	C1	C2	H10	110.433
C1	C2	H11	109.326	C1	C3	O7	113.122
C1	C3	H12	109.153	C1	C3	H13	110.339
C2	C1	C3	113.265	C2	C1	H4	108.546
C2	C1	H5	108.807	C2	O6	H8	109.796
C3	C1	H4	108.254	C3	C1	H5	110.260
C3	O7	H9	107.176	H4	C1	H5	107.538
O6	C2	H10	110.877	O6	C2	H11	110.113
O7	C3	H12	110.584	O7	C3	H13	106.297
H10	C2	H11	107.729	H12	C3	H13	107.154

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.181
2	C	0.018
3	C	0.052
4	H	0.095
5	H	0.083
6	O	-0.353
7	O	-0.373
8	H	0.199
9	H	0.205
10	H	0.075
11	H	0.062
12	H	0.036
13	H	0.083

	x	y	z	Total
	2.914	1.388	1.140	3.423
CHELPG
AIM
ESP

	x	y	z
x	7.443	-0.131	0.080
y	-0.131	6.994	0.018
z	0.080	0.018	6.124

<r²>	129.839
(<r²>)^1/2	11.395

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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