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	-266.481740
Energy at 298.15K	-266.492096
Nuclear repulsion energy	195.419511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3891	3512	26.37
2	A	3815	3444	159.59
3	A	3275	2956	36.81
4	A	3264	2946	55.85
5	A	3232	2918	62.10
6	A	3219	2905	14.31
7	A	3192	2882	44.00
8	A	3161	2853	69.41
9	A	1705	1539	3.28
10	A	1692	1527	0.42
11	A	1633	1474	7.66
12	A	1594	1439	100.55
13	A	1572	1419	30.88
14	A	1535	1385	6.68
15	A	1521	1373	1.07
16	A	1431	1292	18.20
17	A	1395	1259	4.18
18	A	1330	1201	8.47
19	A	1302	1175	91.70
20	A	1229	1109	17.63
21	A	1148	1036	99.72
22	A	1137	1026	10.83
23	A	1031	931	4.02
24	A	992	896	4.11
25	A	972	877	26.51
26	A	854	771	7.00
27	A	682	616	219.33
28	A	545	492	4.03
29	A	399	360	4.41
30	A	354	320	22.11
31	A	302	273	125.51
32	A	256	231	13.28
33	A	110	99	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.069	-0.347
C2	1.290	0.481	0.162
C3	-1.245	0.412	0.318
H4	-0.097	0.909	-1.415
H5	-0.025	2.137	-0.155
O6	1.232	-0.953	-0.060
O7	-1.445	-0.930	-0.146
H8	2.024	-1.401	0.262
H9	-0.579	-1.367	-0.160
H10	2.131	0.911	-0.369
H11	1.402	0.690	1.220
H12	-1.126	0.447	1.399
H13	-2.140	0.963	0.067

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5281	1.5372	1.0825	1.0847	2.3985	2.4599	3.2666	2.5050	2.1625	2.1539	2.1562	2.1573
C2	1.5281		2.5410	2.1434	2.1377	1.4528	3.0928	2.0226	2.6479	1.0836	1.0847	2.7146	3.4648
C3	1.5372	2.5410		2.1385	2.1653	2.8534	1.4341	3.7386	1.9588	3.4817	2.8106	1.0878	1.0803
H4	1.0825	2.1434	2.1385		1.7607	2.6592	2.6097	3.5560	2.6437	2.4615	3.0402	3.0325	2.5250
H5	1.0847	2.1377	2.1653	1.7607		3.3370	3.3794	4.1091	3.5470	2.4891	2.4537	2.5468	2.4292
O6	2.3985	1.4528	2.8534	2.6592	3.3370		2.6778	0.9650	1.8598	2.0932	2.0903	3.1058	3.8800
O7	2.4599	3.0928	1.4341	2.6097	3.3794	2.6778		3.5242	0.9699	4.0283	3.5494	2.0939	2.0277
H8	3.2666	2.0226	3.7386	3.5560	4.1091	0.9650	3.5242		2.6369	2.3988	2.3831	3.8248	4.7919
H9	2.5050	2.6479	1.9588	2.6437	3.5470	1.8598	0.9699	2.6369		3.5465	3.1719	2.4530	2.8134
H10	2.1625	1.0836	3.4817	2.4615	2.4891	2.0932	4.0283	2.3988	3.5465		1.7624	3.7352	4.2936
H11	2.1539	1.0847	2.8106	3.0402	2.4537	2.0903	3.5494	2.3831	3.1719	1.7624		2.5462	3.7350
H12	2.1562	2.7146	1.0878	3.0325	2.5468	3.1058	2.0939	3.8248	2.4530	3.7352	2.5462		1.7518
H13	2.1573	3.4648	1.0803	2.5250	2.4292	3.8800	2.0277	4.7919	2.8134	4.2936	3.7350	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.124	C1	C2	H10	110.632
C1	C2	H11	109.881	C1	C3	O7	111.714
C1	C3	H12	109.255	C1	C3	H13	109.779
C2	C1	C3	111.981	C2	C1	H4	109.190
C2	C1	H5	108.609	C2	O6	H8	111.976
C3	C1	H4	108.180	C3	C1	H5	110.153
C3	O7	H9	107.562	H4	C1	H5	108.670
O6	C2	H10	110.382	O6	C2	H11	110.078
O7	C3	H12	111.524	O7	C3	H13	106.650
H10	C2	H11	108.738	H12	C3	H13	107.807

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

using model chemistry: HF/3-21G*

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	-0.504
2	C	-0.079
3	C	-0.044
4	H	0.245
5	H	0.207
6	O	-0.695
7	O	-0.715
8	H	0.393
9	H	0.413
10	H	0.203
11	H	0.195
12	H	0.169
13	H	0.213

	x	y	z	Total
	3.862	1.814	1.258	4.448
CHELPG
AIM
ESP

	x	y	z
x	5.586	-0.350	0.111
y	-0.350	5.397	0.065
z	0.111	0.065	4.478

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G*

States and conformations

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