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	-196.518827
Energy at 298.15K	-196.529608
HF Energy	-196.518827
Nuclear repulsion energy	184.633513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3008	12.04
2	A₁	3115	2980	42.51
3	A₁	3033	2901	40.66
4	A₁	1530	1463	1.38
5	A₁	1504	1438	7.94
6	A₁	1426	1364	0.45
7	A₁	1366	1307	1.20
8	A₁	1091	1043	0.46
9	A₁	1045	999	10.62
10	A₁	958	917	14.96
11	A₁	698	667	2.17
12	A₁	359	344	0.03
13	A₂	3220	3080	0.00
14	A₂	3098	2963	0.00
15	A₂	1487	1422	0.00
16	A₂	1191	1140	0.00
17	A₂	1066	1020	0.00
18	A₂	903	864	0.00
19	A₂	342	327	0.00
20	A₂	195	187	0.00
21	B₁	3138	3002	25.98
22	B₁	3101	2966	66.65
23	B₁	1507	1442	7.68
24	B₁	1473	1409	7.38
25	B₁	1166	1115	6.43
26	B₁	1075	1028	0.90
27	B₁	866	829	7.11
28	B₁	402	385	1.19
29	B₁	229	219	0.02
30	B₂	3234	3093	27.20
31	B₂	3113	2977	18.04
32	B₂	3029	2897	36.50
33	B₂	1490	1426	5.28
34	B₂	1420	1359	12.38
35	B₂	1329	1271	0.33
36	B₂	976	933	0.49
37	B₂	957	916	0.26
38	B₂	803	768	0.01
39	B₂	367	351	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.150
C2	0.755	0.000	-1.152
C3	-0.755	0.000	-1.152
C4	0.000	1.273	0.969
C5	0.000	-1.273	0.969
H6	1.261	0.911	-1.451
H7	1.261	-0.911	-1.451
H8	-1.261	-0.911	-1.451
H9	-1.261	0.911	-1.451
H10	-0.885	1.322	1.612
H11	-0.885	-1.322	1.612
H12	0.885	-1.322	1.612
H13	0.885	1.322	1.612
H14	0.000	2.159	0.329
H15	0.000	-2.159	0.329

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5055	1.5055	1.5135	1.5135	2.2328	2.2328	2.2328	2.2328	2.1606	2.1606	2.1606	2.1606	2.1666	2.1666
C2	1.5055		1.5098	2.5867	2.5867	1.0844	1.0844	2.2327	2.2327	3.4755	3.4755	3.0669	3.0669	2.7253	2.7253
C3	1.5055	1.5098		2.5867	2.5867	2.2327	2.2327	1.0844	1.0844	3.0669	3.0669	3.4755	3.4755	2.7253	2.7253
C4	1.5135	2.5867	2.5867		2.5455	2.7532	3.4955	3.4955	2.7532	1.0950	2.8161	2.8161	1.0950	1.0934	3.4911
C5	1.5135	2.5867	2.5867	2.5455		3.4955	2.7532	2.7532	3.4955	2.8161	1.0950	1.0950	2.8161	3.4911	1.0934
H6	2.2328	1.0844	2.2327	2.7532	3.4955		1.8222	3.1120	2.5227	3.7628	4.3563	3.8094	3.1133	2.5137	3.7667
H7	2.2328	1.0844	2.2327	3.4955	2.7532	1.8222		2.5227	3.1120	4.3563	3.7628	3.1133	3.8094	3.7667	2.5137
H8	2.2328	2.2327	1.0844	3.4955	2.7532	3.1120	2.5227		1.8222	3.8094	3.1133	3.7628	4.3563	3.7667	2.5137
H9	2.2328	2.2327	1.0844	2.7532	3.4955	2.5227	3.1120	1.8222		3.1133	3.8094	4.3563	3.7628	2.5137	3.7667
H10	2.1606	3.4755	3.0669	1.0950	2.8161	3.7628	4.3563	3.8094	3.1133		2.6445	3.1824	1.7704	1.7689	3.8144
H11	2.1606	3.4755	3.0669	2.8161	1.0950	4.3563	3.7628	3.1133	3.8094	2.6445		1.7704	3.1824	3.8144	1.7689
H12	2.1606	3.0669	3.4755	2.8161	1.0950	3.8094	3.1133	3.7628	4.3563	3.1824	1.7704		2.6445	3.8144	1.7689
H13	2.1606	3.0669	3.4755	1.0950	2.8161	3.1133	3.8094	4.3563	3.7628	1.7704	3.1824	2.6445		1.7689	3.8144
H14	2.1666	2.7253	2.7253	1.0934	3.4911	2.5137	3.7667	3.7667	2.5137	1.7689	3.8144	3.8144	1.7689		4.3185
H15	2.1666	2.7253	2.7253	3.4911	1.0934	3.7667	2.5137	2.5137	3.7667	3.8144	1.7689	1.7689	3.8144	4.3185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.905	C1	C2	H6	118.202
C1	C2	H7	118.202	C1	C3	C2	59.905
C1	C3	H8	118.202	C1	C3	H9	118.202
C1	C4	H10	110.832	C1	C4	H13	110.832
C1	C4	H14	111.413	C1	C5	H11	110.832
C1	C5	H12	110.832	C1	C5	H15	111.413
C2	C1	C3	60.189	C2	C1	C4	117.917
C2	C1	C5	117.917	C2	C3	H8	117.842
C2	C3	H9	117.842	C3	C1	C4	117.917
C3	C1	C5	117.917	C3	C2	H6	117.842
C3	C2	H7	117.842	C4	C1	C5	114.477
H6	C2	H7	114.325	H8	C3	H9	114.325
H10	C4	H13	107.881	H10	C4	H14	107.869
H11	C5	H12	107.881	H11	C5	H15	107.869
H12	C5	H15	107.869	H13	C4	H14	107.869

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

using model chemistry: wB97X-D/6-311G**

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	-0.234
2	C	-0.225
3	C	-0.225
4	C	-0.255
5	C	-0.255
6	H	0.129
7	H	0.129
8	H	0.129
9	H	0.129
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.105
15	H	0.105

<r²>	122.548
(<r²>)^1/2	11.070

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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