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	-118.994405
Energy at 298.15K	-119.002783
HF Energy	-118.994405
Nuclear repulsion energy	82.555027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3145	2991	47.65	86.94	0.61	0.76
2	A₁	3063	2913	30.48	142.26	0.00	0.01
3	A₁	3060	2910	17.93	168.83	0.09	0.16
4	A₁	1541	1466	4.78	8.89	0.74	0.85
5	A₁	1517	1443	0.00	39.03	0.75	0.86
6	A₁	1446	1375	3.07	2.46	0.73	0.85
7	A₁	1194	1135	1.45	3.10	0.49	0.65
8	A₁	900	856	1.11	9.64	0.28	0.44
9	A₁	368	350	0.16	0.22	0.12	0.21
10	A₂	3132	2979	0.00	7.60	0.75	0.86
11	A₂	1517	1443	0.00	37.76	0.75	0.86
12	A₂	1332	1267	0.00	11.71	0.75	0.86
13	A₂	918	873	0.00	0.01	0.75	0.86
14	A₂	227	216	0.00	0.00	0.75	0.86
15	B₁	3142	2988	91.94	36.64	0.75	0.86
16	B₁	3092	2941	5.53	146.75	0.75	0.86
17	B₁	1536	1461	13.90	0.09	0.75	0.86
18	B₁	1227	1167	0.38	0.75	0.75	0.86
19	B₁	756	719	4.53	0.16	0.75	0.86
20	B₁	279	265	0.00	0.00	0.75	0.86
21	B₂	3143	2989	27.48	56.76	0.75	0.86
22	B₂	3060	2910	34.22	1.60	0.75	0.86
23	B₂	1525	1451	2.13	0.49	0.75	0.86
24	B₂	1433	1363	6.31	5.18	0.75	0.86
25	B₂	1383	1315	2.20	0.02	0.75	0.86
26	B₂	1091	1038	0.31	6.12	0.75	0.86
27	B₂	940	894	3.12	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.269	-0.259
C3	0.000	-1.269	-0.259
H4	0.877	0.000	1.246
H5	-0.877	0.000	1.246
H6	0.000	2.170	0.364
H7	0.000	-2.170	0.364
H8	0.884	1.311	-0.907
H9	-0.884	1.311	-0.907
H10	-0.884	-1.311	-0.907
H11	0.884	-1.311	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5239	1.5239	1.0980	1.0980	2.1808	2.1808	2.1740	2.1740	2.1740	2.1740
C2	1.5239		2.5372	2.1549	2.1549	1.0955	3.4942	1.0966	1.0966	2.8028	2.8028
C3	1.5239	2.5372		2.1549	2.1549	3.4942	1.0955	2.8028	2.8028	1.0966	1.0966
H4	1.0980	2.1549	2.1549		1.7539	2.5007	2.5007	2.5205	3.0747	3.0747	2.5205
H5	1.0980	2.1549	2.1549	1.7539		2.5007	2.5007	3.0747	2.5205	2.5205	3.0747
H6	2.1808	1.0955	3.4942	2.5007	2.5007		4.3391	1.7701	1.7701	3.8093	3.8093
H7	2.1808	3.4942	1.0955	2.5007	2.5007	4.3391		3.8093	3.8093	1.7701	1.7701
H8	2.1740	1.0966	2.8028	2.5205	3.0747	1.7701	3.8093		1.7678	3.1624	2.6221
H9	2.1740	1.0966	2.8028	3.0747	2.5205	1.7701	3.8093	1.7678		2.6221	3.1624
H10	2.1740	2.8028	1.0966	3.0747	2.5205	3.8093	1.7701	3.1624	2.6221		1.7678
H11	2.1740	2.8028	1.0966	2.5205	3.0747	3.8093	1.7701	2.6221	3.1624	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.681	C1	C2	H8	111.067
C1	C2	H9	111.067	C1	C3	H7	111.681
C1	C3	H10	111.067	C1	C3	H11	111.067
C2	C1	C3	112.708	C2	C1	H4	109.474
C2	C1	H5	109.474	C3	C1	H4	109.474
C3	C1	H5	109.474	H4	C1	H5	106.015
H6	C2	H8	107.707	H6	C2	H9	107.707
H7	C3	H10	107.707	H7	C3	H11	107.707
H8	C2	H9	107.420	H10	C3	H11	107.420

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HSEh1PBE/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

Number	Element	Mulliken
1	C	-0.308
2	C	-0.507
3	C	-0.507
4	H	0.162
5	H	0.162
6	H	0.168
7	H	0.168
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166

<r²>	63.180
(<r²>)^1/2	7.949

All results from a given calculation for C3H8 (Propane)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)