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	-234.520457
Energy at 298.15K	-234.531547
Nuclear repulsion energy	235.505988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3100	26.45
2	A	3198	3074	6.98
3	A	3130	3009	22.68
4	A	3125	3004	39.70
5	A	3086	2966	29.90
6	A	3082	2962	33.43
7	A	3044	2925	39.36
8	A	3042	2924	9.88
9	A	3008	2892	42.07
10	A	3008	2891	25.98
11	A	1710	1644	3.47
12	A	1466	1409	7.33
13	A	1463	1406	2.58
14	A	1459	1402	0.44
15	A	1448	1392	2.03
16	A	1390	1336	4.22
17	A	1367	1314	0.30
18	A	1364	1311	2.99
19	A	1327	1275	2.81
20	A	1292	1242	0.12
21	A	1274	1224	2.08
22	A	1223	1175	0.32
23	A	1172	1126	0.01
24	A	1137	1093	2.42
25	A	1125	1082	0.52
26	A	1107	1064	0.23
27	A	1067	1025	2.08
28	A	998	959	0.33
29	A	990	952	12.27
30	A	967	929	0.00
31	A	931	895	3.44
32	A	918	882	5.00
33	A	896	861	0.00
34	A	839	807	1.64
35	A	774	744	0.50
36	A	702	674	30.14
37	A	564	543	3.14
38	A	411	395	1.05
39	A	396	380	0.12
40	A	306	294	0.05
41	A	248	238	0.01
42	A	113	109	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.441	1.294	0.098
C2	-1.549	0.668	0.045
H3	-2.441	-1.294	0.098
C4	-1.549	-0.668	0.045
H5	0.128	1.576	1.039
H6	-0.021	2.073	-0.648
C7	-0.152	1.217	0.031
H8	-0.021	-2.073	-0.648
H9	0.127	-1.576	1.039
C10	-0.152	-1.217	0.031
H11	0.738	-0.000	-1.483
C12	0.698	-0.000	-0.381
H13	2.674	0.887	-0.173
H14	2.674	-0.887	-0.173
H15	2.117	-0.000	1.261
C16	2.116	-0.000	0.160

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0909	2.5876	2.1552	2.7501	2.6491	2.2914	4.2124	3.9649	3.3980	3.7790	3.4287	5.1384	5.5671	4.8783	4.7373
C2	1.0909		2.1552	1.3352	2.1508	2.1884	1.5015	3.2132	2.9724	2.3459	2.8308	2.3827	4.2347	4.5057	3.9196	3.7272
H3	2.5876	2.1552		1.0909	3.9649	4.2125	3.3980	2.6490	2.7501	2.2914	3.7790	3.4287	5.5671	5.1384	4.8783	4.7373
C4	2.1552	1.3352	1.0909		2.9724	3.2132	2.3459	2.1883	2.1509	1.5015	2.8307	2.3827	4.5057	4.2347	3.9196	3.7272
H5	2.7501	2.1508	3.9649	2.9724		1.7650	1.1062	4.0229	3.1524	2.9823	3.0364	2.1972	2.9036	3.7447	2.5475	2.6853
H6	2.6491	2.1884	4.2125	3.2132	1.7650		1.1005	4.1456	4.0229	3.3613	2.3604	2.2102	2.9828	4.0312	3.5370	3.0849
C7	2.2914	1.5015	3.3980	2.3459	1.1062	1.1005		3.3613	2.9823	2.4332	2.1367	1.5402	2.8524	3.5288	2.8527	2.5766
H8	4.2124	3.2132	2.6490	2.1883	4.0229	4.1456	3.3613		1.7650	1.1005	2.3604	2.2102	4.0312	2.9828	3.5370	3.0849
H9	3.9649	2.9724	2.7501	2.1509	3.1524	4.0229	2.9823	1.7650		1.1062	3.0364	2.1972	3.7447	2.9036	2.5475	2.6854
C10	3.3980	2.3459	2.2914	1.5015	2.9823	3.3613	2.4332	1.1005	1.1062		2.1367	1.5402	3.5288	2.8525	2.8527	2.5766
H11	3.7790	2.8308	3.7790	2.8307	3.0364	2.3604	2.1367	2.3604	3.0364	2.1367		1.1026	2.4999	2.4999	3.0708	2.1441
C12	3.4287	2.3827	3.4287	2.3827	2.1972	2.2102	1.5402	2.2102	2.1972	1.5402	1.1026		2.1761	2.1761	2.1701	1.5177
H13	5.1384	4.2347	5.5671	4.5057	2.9036	2.9828	2.8524	4.0312	3.7447	3.5288	2.4999	2.1761		1.7738	1.7762	1.0997
H14	5.5671	4.5057	5.1384	4.2347	3.7447	4.0312	3.5288	2.9828	2.9036	2.8525	2.4999	2.1761	1.7738		1.7762	1.0997
H15	4.8783	3.9196	4.8783	3.9196	2.5475	3.5370	2.8527	3.5370	2.5475	2.8527	3.0708	2.1701	1.7762	1.7762		1.1011
C16	4.7373	3.7272	4.7373	3.7272	2.6853	3.0849	2.5766	3.0849	2.6854	2.5766	2.1441	1.5177	1.0997	1.0997	1.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.031	H1	C2	C7	123.459
C2	C4	H3	125.031	C2	C4	C10	111.445
C2	C7	H5	110.216	C2	C7	H6	113.606
C2	C7	C12	103.128	H3	C4	C10	123.459
C4	C2	C7	111.445	C4	C10	H8	113.603
C4	C10	H9	110.219	C4	C10	C12	103.127
H5	C7	H6	106.224	H5	C7	C12	111.191
H6	C7	C12	112.580	C7	C12	C10	104.352
C7	C12	H11	106.725	C7	C12	C16	114.833
H8	C10	H9	106.224	H8	C10	C12	112.578
H9	C10	C12	111.193	C10	C12	H11	106.725
C10	C12	C16	114.833	H11	C12	C16	108.790
C12	C16	H13	111.485	C12	C16	H14	111.485
C12	C16	H15	110.926	H13	C16	H14	107.508
H13	C16	H15	107.621	H14	C16	H15	107.621

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)

using model chemistry: B1B95/cc-pVDZ

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	H	-0.019
2	C	-0.044
3	H	-0.019
4	C	-0.044
5	H	0.028
6	H	0.026
7	C	0.053
8	H	0.026
9	H	0.028
10	C	0.053
11	H	0.013
12	C	-0.197
13	H	0.027
14	H	0.027
15	H	0.027
16	C	0.016

	x	y	z	Total
	0.201	0.000	-0.014	0.201
CHELPG
AIM
ESP

	x	y	z
x	10.209	0.000	-0.009
y	0.000	10.541	0.000
z	-0.009	0.000	7.143

<r²>	163.414
(<r²>)^1/2	12.783

All results from a given calculation for C6H10 (Cyclopentene, 4-methyl-)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)