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	-196.492239
Energy at 298.15K	-196.502894
Nuclear repulsion energy	182.515462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3029	13.91
2	A	3122	3001	57.13
3	A	3026	2908	46.16
4	A	1532	1472	0.68
5	A	1517	1458	11.08
6	A	1443	1387	2.36
7	A	1371	1318	2.88
8	A	1083	1041	2.64
9	A	1060	1019	20.58
10	A	941	905	16.67
11	A	674	648	2.53
12	A	351	337	0.01
13	A	3234	3109	0.00
14	A	3102	2981	0.00
15	A	1507	1449	0.00
16	A	1186	1140	0.00
17	A	1067	1026	0.00
18	A	905	869	0.00
19	A	324	311	0.00
20	A	190	183	0.00
21	A	3141	3019	35.84
22	A	3107	2986	89.31
23	A	1523	1464	11.35
24	A	1489	1431	10.44
25	A	1174	1128	17.68
26	A	1098	1056	1.89
27	A	830	798	8.82
28	A	397	382	2.72
29	A	225	216	0.04
30	A	3252	3126	44.17
31	A	3117	2996	25.21
32	A	3021	2904	42.08
33	A	1515	1456	7.29
34	A	1431	1376	20.03
35	A	1334	1283	2.95
36	A	982	944	1.31
37	A	954	917	1.41
38	A	797	766	0.60
39	A	356	342	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.155
C2	0.770	0.000	-1.171
C3	-0.770	0.000	-1.171
C4	0.000	1.282	0.984
C5	0.000	-1.282	0.984
H6	1.280	0.911	-1.475
H7	1.280	-0.911	-1.475
H8	-1.280	-0.911	-1.475
H9	-1.280	0.911	-1.475
H10	-0.888	1.330	1.630
H11	-0.888	-1.330	1.630
H12	0.888	-1.330	1.630
H13	0.888	1.330	1.630
H14	0.000	2.176	0.347
H15	0.000	-2.176	0.347

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5331	1.5331	1.5271	1.5271	2.2633	2.2633	2.2633	2.2633	2.1764	2.1764	2.1764	2.1764	2.1842	2.1842
C2	1.5331		1.5397	2.6235	2.6235	1.0872	1.0872	2.2632	2.2632	3.5169	3.5169	3.1036	3.1036	2.7624	2.7624
C3	1.5331	1.5397		2.6235	2.6235	2.2632	2.2632	1.0872	1.0872	3.1036	3.1036	3.5169	3.5169	2.7624	2.7624
C4	1.5271	2.6235	2.6235		2.5640	2.7969	3.5348	3.5348	2.7969	1.0995	2.8338	2.8338	1.0995	1.0979	3.5160
C5	1.5271	2.6235	2.6235	2.5640		3.5348	2.7969	2.7969	3.5348	2.8338	1.0995	1.0995	2.8338	3.5160	1.0979
H6	2.2633	1.0872	2.2632	2.7969	3.5348		1.8221	3.1414	2.5590	3.8103	4.4007	3.8495	3.1577	2.5603	3.8058
H7	2.2633	1.0872	2.2632	3.5348	2.7969	1.8221		2.5590	3.1414	4.4007	3.8103	3.1577	3.8495	3.8058	2.5603
H8	2.2633	2.2632	1.0872	3.5348	2.7969	3.1414	2.5590		1.8221	3.8495	3.1577	3.8103	4.4007	3.8058	2.5603
H9	2.2633	2.2632	1.0872	2.7969	3.5348	2.5590	3.1414	1.8221		3.1577	3.8495	4.4007	3.8103	2.5603	3.8058
H10	2.1764	3.5169	3.1036	1.0995	2.8338	3.8103	4.4007	3.8495	3.1577		2.6605	3.1993	1.7769	1.7753	3.8378
H11	2.1764	3.5169	3.1036	2.8338	1.0995	4.4007	3.8103	3.1577	3.8495	2.6605		1.7769	3.1993	3.8378	1.7753
H12	2.1764	3.1036	3.5169	2.8338	1.0995	3.8495	3.1577	3.8103	4.4007	3.1993	1.7769		2.6605	3.8378	1.7753
H13	2.1764	3.1036	3.5169	1.0995	2.8338	3.1577	3.8495	4.4007	3.8103	1.7769	3.1993	2.6605		1.7753	3.8378
H14	2.1842	2.7624	2.7624	1.0979	3.5160	2.5603	3.8058	3.8058	2.5603	1.7753	3.8378	3.8378	1.7753		4.3515
H15	2.1842	2.7624	2.7624	3.5160	1.0979	3.8058	2.5603	2.5603	3.8058	3.8378	1.7753	1.7753	3.8378	4.3515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.858	C1	C2	H6	118.487
C1	C2	H7	118.487	C1	C3	C2	59.858
C1	C3	H8	118.487	C1	C3	H9	118.487
C1	C4	H10	110.859	C1	C4	H13	110.859
C1	C4	H14	111.580	C1	C5	H11	110.859
C1	C5	H12	110.859	C1	C5	H15	111.580
C2	C1	C3	60.284	C2	C1	C4	118.029
C2	C1	C5	118.029	C2	C3	H8	117.956
C2	C3	H9	117.956	C3	C1	C4	118.029
C3	C1	C5	118.029	C3	C2	H6	117.956
C3	C2	H7	117.956	C4	C1	C5	114.170
H6	C2	H7	113.855	H8	C3	H9	113.855
H10	C4	H13	107.813	H10	C4	H14	107.785
H11	C5	H12	107.813	H11	C5	H15	107.785
H12	C5	H15	107.785	H13	C4	H14	107.785

All results from a given calculation for C₅H₁₀ (Cyclopropane, 1,1-dimethyl-)

using model chemistry: B3LYP/LANL2DZ

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	0.360
2	C	-0.505
3	C	-0.505
4	C	-0.689
5	C	-0.689
6	H	0.212
7	H	0.212
8	H	0.212
9	H	0.212
10	H	0.197
11	H	0.197
12	H	0.197
13	H	0.197
14	H	0.196
15	H	0.196

<r²>	124.763
(<r²>)^1/2	11.170

All results from a given calculation for C5H10 (Cyclopropane, 1,1-dimethyl-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopropane, 1,1-dimethyl-)