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	-267.752698
Energy at 298.15K	-267.762635
Nuclear repulsion energy	193.169242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3333	3302	1.14
2	A	3121	3093	56.16
3	A	3076	3048	22.20
4	A	3070	3042	32.77
5	A	3065	3037	1.85
6	A	2990	2963	17.84
7	A	2975	2948	38.50
8	A	2835	2809	86.23
9	A	1523	1509	4.54
10	A	1500	1487	6.94
11	A	1491	1478	20.81
12	A	1450	1437	82.79
13	A	1405	1392	16.89
14	A	1363	1351	31.78
15	A	1347	1335	10.31
16	A	1336	1324	24.64
17	A	1295	1283	6.92
18	A	1199	1188	13.97
19	A	1126	1116	3.87
20	A	1075	1065	14.13
21	A	1037	1027	36.16
22	A	961	953	40.11
23	A	921	913	19.40
24	A	888	880	17.91
25	A	827	820	10.80
26	A	752	746	129.68
27	A	520	515	20.77
28	A	462	458	25.67
29	A	399	396	64.46
30	A	354	350	12.31
31	A	268	265	1.77
32	A	219	217	0.29
33	A	151	149	5.86

Atom	x (Å)	y (Å)	z (Å)
O1	-0.279	1.383	-0.145
H2	0.741	1.397	-0.225
O3	1.920	-0.060	-0.049
H4	2.145	-0.066	0.935
C5	0.653	-0.834	-0.178
H6	0.517	-0.952	-1.265
H7	0.711	-1.826	0.308
C8	-0.488	0.038	0.384
H9	-0.428	0.012	1.500
C10	-1.865	-0.450	-0.066
H11	-1.903	-0.451	-1.168
H12	-2.072	-1.465	0.317
H13	-2.640	0.240	0.307

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		1.0236	2.6320	3.0237	2.4054	2.7092	3.3883	1.4598	2.1466	2.4250	2.6551	3.3966	2.6617
H2	1.0236		1.8821	2.3360	2.2329	2.5780	3.2662	1.9302	2.5022	3.1979	3.3611	4.0489	3.6130
O3	2.6320	1.8821		1.0096	1.4898	2.0592	2.1694	2.4481	2.8140	3.8047	4.0028	4.2472	4.5836
H4	3.0237	2.3360	1.0096		2.0133	2.8761	2.3544	2.6917	2.6354	4.1504	4.5783	4.4852	4.8357
C5	2.4054	2.2329	1.4898	2.0133		1.1012	1.1061	1.5424	2.1686	2.5497	2.7684	2.8405	3.4978
H6	2.7092	2.5780	2.0592	2.8761	1.1012		1.8099	2.1698	3.0769	2.7134	2.4736	3.0766	3.7224
H7	3.3883	3.2662	2.1694	2.3544	1.1061	1.8099		2.2173	2.4686	2.9438	3.3022	2.8057	3.9362
C8	1.4598	1.9302	2.4481	2.6917	1.5424	2.1698	2.2173		1.1182	1.5288	2.1572	2.1848	2.1632
H9	2.1466	2.5022	2.8140	2.6354	2.1686	3.0769	2.4686	1.1182		2.1749	3.0843	2.5067	2.5239
C10	2.4250	3.1979	3.8047	4.1504	2.5497	2.7134	2.9438	1.5288	2.1749		1.1033	1.1042	1.1024
H11	2.6551	3.3611	4.0028	4.5783	2.7684	2.4736	3.3022	2.1572	3.0843	1.1033		1.8061	1.7875
H12	3.3966	4.0489	4.2472	4.4852	2.8405	3.0766	2.8057	2.1848	2.5067	1.1042	1.8061		1.7970
H13	2.6617	3.6130	4.5836	4.8357	3.4978	3.7224	3.9362	2.1632	2.5239	1.1024	1.7875	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	106.459	O1	C8	H9	112.065
O1	C8	C10	108.445	H2	O1	C8	100.548
O3	C5	H6	104.256	O3	C5	H7	112.541
O3	C5	C8	107.664	H4	O3	C5	105.706
C5	C8	H9	108.125	C5	C8	C10	112.237
H6	C5	H7	110.163	H6	C5	C8	109.183
H7	C5	C8	112.648	C8	C10	H11	109.014
C8	C10	H12	111.129	C8	C10	H13	109.529
H9	C8	C10	109.521	H11	C10	H12	109.800
H11	C10	H13	108.269	H12	C10	H13	109.049

All results from a given calculation for C₃H₈O₂ (Propylene glycol)

using model chemistry: PBEPBE/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	O	-0.530
2	H	0.323
3	O	-0.493
4	H	0.340
5	C	-0.235
6	H	0.238
7	H	0.193
8	C	-0.043
9	H	0.168
10	C	-0.591
11	H	0.213
12	H	0.190
13	H	0.226

	x	y	z	Total
	0.711	-2.065	1.539	2.672
CHELPG
AIM
ESP

	x	y	z
x	6.440	0.239	0.195
y	0.239	5.653	-0.198
z	0.195	-0.198	5.311

<r²>	132.672
(<r²>)^1/2	11.518

All results from a given calculation for C3H8O2 (Propylene glycol)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₃H₈O₂ (Propylene glycol)