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	-269.249772
Energy at 298.15K	-269.259750
Nuclear repulsion energy	194.194217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3658	22.65
2	A	3529	3508	178.47
3	A	3021	3003	29.58
4	A	2988	2971	58.73
5	A	2968	2950	29.98
6	A	2937	2920	48.91
7	A	2899	2882	64.52
8	A	2833	2817	98.07
9	A	1449	1440	41.15
10	A	1441	1433	33.52
11	A	1429	1420	15.33
12	A	1394	1385	5.80
13	A	1376	1368	3.80
14	A	1340	1332	4.71
15	A	1314	1306	0.40
16	A	1258	1251	28.59
17	A	1235	1228	1.15
18	A	1182	1175	14.52
19	A	1158	1151	34.12
20	A	1091	1085	44.37
21	A	1076	1069	35.48
22	A	1056	1049	74.93
23	A	941	935	0.83
24	A	884	879	15.44
25	A	881	876	0.54
26	A	811	806	8.91
27	A	591	588	116.99
28	A	492	489	1.94
29	A	380	377	3.11
30	A	332	330	8.18
31	A	279	277	64.96
32	A	224	223	3.17
33	A	114	113	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	1.050	-0.346
C2	1.268	0.483	0.195
C3	-1.280	0.394	0.279
H4	-0.075	0.908	-1.448
H5	-0.050	2.145	-0.151
O6	1.310	-0.924	-0.119
O7	-1.449	-0.958	-0.117
H8	2.050	-1.316	0.383
H9	-0.543	-1.342	-0.063
H10	2.140	1.011	-0.259
H11	1.314	0.643	1.300
H12	-1.217	0.503	1.396
H13	-2.195	0.940	-0.037

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5251	1.5348	1.1115	1.1118	2.4032	2.4631	3.2412	2.4610	2.1836	2.1702	2.1715	2.1786
C2	1.5251		2.5505	2.1633	2.1484	1.4424	3.0907	1.9716	2.5843	1.1159	1.1174	2.7598	3.5001
C3	1.5348	2.5505		2.1673	2.1825	2.9334	1.4186	3.7450	1.9165	3.5169	2.7987	1.1241	1.1113
H4	1.1115	2.1633	2.1673		1.7921	2.6535	2.6723	3.5800	2.6837	2.5164	3.0899	3.0909	2.5464
H5	1.1118	2.1484	2.1825	1.7921		3.3569	3.4037	4.0836	3.5229	2.4689	2.4942	2.5397	2.4630
O6	2.4032	1.4424	2.9334	2.6535	3.3569		2.7592	0.9763	1.9013	2.1098	2.1133	3.2738	3.9708
O7	2.4631	3.0907	1.4186	2.6723	3.4037	2.7592		3.5523	0.9848	4.0960	3.4928	2.1155	2.0407
H8	3.2412	1.9716	3.7450	3.5800	4.0836	0.9763	3.5523		2.6316	2.4158	2.2847	3.8742	4.8256
H9	2.4610	2.5843	1.9165	2.6837	3.5229	1.9013	0.9848	2.6316		3.5746	3.0405	2.4463	2.8169
H10	2.1836	1.1159	3.5169	2.5164	2.4689	2.1098	4.0960	2.4158	3.5746		1.8019	3.7772	4.3416
H11	2.1702	1.1174	2.7987	3.0899	2.4942	2.1133	3.4928	2.2847	3.0405	1.8019		2.5366	3.7668
H12	2.1715	2.7598	1.1241	3.0909	2.5397	3.2738	2.1155	3.8742	2.4463	3.7772	2.5366		1.7893
H13	2.1786	3.5001	1.1113	2.5464	2.4630	3.9708	2.0407	4.8256	2.8169	4.3416	3.7668	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.124	C1	C2	H10	110.586
C1	C2	H11	109.456	C1	C3	O7	112.958
C1	C3	H12	108.523	C1	C3	H13	109.803
C2	C1	C3	112.924	C2	C1	H4	109.262
C2	C1	H5	108.096	C2	O6	H8	107.644
C3	C1	H4	108.915	C3	C1	H5	110.074
C3	O7	H9	104.309	H4	C1	H5	107.420
O6	C2	H10	110.461	O6	C2	H11	110.653
O7	C3	H12	112.085	O7	C3	H13	106.909
H10	C2	H11	107.567	H12	C3	H13	106.337

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.080
2	C	0.081
3	C	0.114
4	H	0.035
5	H	0.018
6	O	-0.247
7	O	-0.258
8	H	0.149
9	H	0.127
10	H	0.023
11	H	0.022
12	H	-0.003
13	H	0.021

	x	y	z	Total
	2.851	1.082	1.154	3.260
CHELPG
AIM
ESP

	x	y	z
x	7.163	-0.155	0.132
y	-0.155	6.632	-0.000
z	0.132	-0.000	5.801

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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