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	-231.665111
Energy at 298.15K	-231.675283
Nuclear repulsion energy	227.776995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3116	1.76
2	A	3357	3106	4.84
3	A	3355	3104	5.15
4	A	3329	3080	2.20
5	A	3305	3057	4.22
6	A	3299	3053	3.07
7	A	3251	3008	5.44
8	A	3211	2970	4.19
9	A	3207	2967	9.60
10	A	3190	2952	3.58
11	A	1794	1659	0.49
12	A	1640	1518	0.05
13	A	1634	1512	3.63
14	A	1626	1505	4.10
15	A	1626	1504	0.18
16	A	1620	1499	0.22
17	A	1521	1407	0.99
18	A	1432	1325	0.45
19	A	1403	1298	1.79
20	A	1362	1260	5.48
21	A	1339	1239	1.84
22	A	1328	1228	0.49
23	A	1288	1192	0.04
24	A	1217	1126	2.92
25	A	1213	1122	0.41
26	A	1140	1055	0.75
27	A	1093	1012	0.05
28	A	1079	998	6.27
29	A	1074	993	3.30
30	A	981	907	0.12
31	A	945	874	0.05
32	A	941	871	0.18
33	A	886	820	0.27
34	A	852	788	2.54
35	A	777	719	7.52
36	A	728	674	1.13
37	A	588	544	0.25
38	A	417	386	1.83
39	A	313	289	0.43
40	A	225	208	1.59
41	A	144	134	0.14
42	A	18	17	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.075	-0.000
H2	-0.362	2.223	-0.016
C3	0.008	1.181	-0.005
H4	-2.697	-0.502	0.893
H5	-2.686	-0.529	-0.899
H6	-2.744	1.046	-0.027
C7	-2.315	0.025	-0.009
H8	-0.128	-1.813	0.956
H9	-0.178	-1.892	-0.832
C10	0.072	-1.230	0.028
H11	2.060	-1.067	-0.974
H12	2.168	-1.134	0.812
C13	1.577	-0.728	-0.034
H14	2.001	1.255	0.943
H15	2.051	1.319	-0.846
C16	1.519	0.860	0.019

	C1	H2	C3	H4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	H15	C16
C1		2.1871	1.3546	2.1964	2.1965	2.1958	1.5408	2.2129	2.2181	1.5557	3.2081	3.2842	2.4856	3.1604	3.2010	2.4242
H2	2.1871		1.1056	3.7017	3.7088	2.6569	2.9404	4.1575	4.1993	3.4799	4.1962	4.2845	3.5309	2.7275	2.7069	2.3229
C3	1.3546	1.1056		3.3093	3.3133	2.7550	2.5943	3.1470	3.1879	2.4116	3.1947	3.2705	2.4715	2.2087	2.2139	1.5451
H4	2.1964	3.7017	3.3093		1.7916	1.8015	1.1119	2.8847	3.3550	2.9906	5.1416	4.9069	4.3793	5.0162	5.3739	4.5155
H5	2.1965	3.7088	3.3133	1.7916		1.8016	1.1119	3.4102	2.8553	2.9921	4.7770	5.1824	4.3542	5.3426	5.0845	4.5221
H6	2.1958	2.6569	2.7550	1.8015	1.8016		1.1082	3.9980	3.9837	3.6210	5.3333	5.4398	4.6713	4.8479	4.8718	4.2671
C7	1.5408	2.9404	2.5943	1.1119	1.1119	1.1082		3.0149	2.9867	2.6964	4.6114	4.7029	3.9642	4.5878	4.6296	3.9236
H8	2.2129	4.1575	3.1470	2.8847	3.4102	3.9980	3.0149		1.7909	1.1144	3.0121	2.3990	2.2507	3.7343	4.2192	3.2762
H9	2.2181	4.1993	3.1879	3.3550	2.8553	3.9837	2.9867	1.7909		1.1138	2.3894	2.9637	2.2518	4.2193	3.9083	3.3429
C10	1.5557	3.4799	2.4116	2.9906	2.9921	3.6210	2.6964	1.1144	1.1138		2.2327	2.2408	1.5880	3.2762	3.3428	2.5416
H11	3.2081	4.1962	3.1947	5.1416	4.7770	5.3333	4.6114	3.0121	2.3894	2.2327		1.7915	1.1100	3.0116	2.3890	2.2342
H12	3.2842	4.2845	3.2705	4.9069	5.1824	5.4398	4.7029	2.3990	2.9637	2.2408	1.7915		1.1099	2.3984	2.9633	2.2423
C13	2.4856	3.5309	2.4715	4.3793	4.3542	4.6713	3.9642	2.2507	2.2518	1.5880	1.1100	1.1099		2.2509	2.2521	1.5897
H14	3.1604	2.7275	2.2087	5.0162	5.3426	4.8479	4.5878	3.7343	4.2193	3.2762	3.0116	2.3984	2.2509		1.7906	1.1148
H15	3.2010	2.7069	2.2139	5.3739	5.0845	4.8718	4.6296	4.2192	3.9083	3.3428	2.3890	2.9633	2.2521	1.7906		1.1142
C16	2.4242	2.3229	1.5451	4.5155	4.5221	4.2671	3.9236	3.2762	3.3429	2.5416	2.2342	2.2423	1.5897	1.1148	1.1142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H2	125.195	C1	C3	C16	113.285
C1	C7	H4	110.747	C1	C7	H5	110.754
C1	C7	H6	110.916	C1	C10	H8	110.861
C1	C10	H9	111.303	C1	C10	C13	104.492
H2	C3	C16	121.518	C3	C1	C7	127.157
C3	C1	C10	111.736	C3	C16	C13	104.060
C3	C16	H14	111.241	C3	C16	H15	111.689
H4	C7	H5	107.351	H4	C7	H6	108.473
H5	C7	H6	108.486	C7	C1	C10	121.105
H8	C10	H9	106.974	H8	C10	C13	111.587
H9	C10	C13	111.705	C10	C13	H11	110.446
C10	C13	H12	111.077	C10	C13	C16	106.226
H11	C13	H12	107.618	H11	C13	C16	110.437
H12	C13	C16	111.070	C13	C16	H14	111.459
C13	C16	H15	111.586	H14	C16	H15	106.897

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)

using model chemistry: BLYP/STO-3G

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	-0.003
2	H	0.066
3	C	-0.090
4	H	0.077
5	H	0.077
6	H	0.078
7	C	-0.220
8	H	0.069
9	H	0.068
10	C	-0.135
11	H	0.068
12	H	0.068
13	C	-0.129
14	H	0.069
15	H	0.069
16	C	-0.133

	x	y	z	Total
	-0.095	-0.193	0.012	0.215
CHELPG
AIM
ESP

	x	y	z
x	6.233	0.721	0.015
y	0.721	5.745	-0.017
z	0.015	-0.017	3.486

<r²>	176.531
(<r²>)^1/2	13.286

All results from a given calculation for C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)