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	-234.631014
Energy at 298.15K	-234.642155
Nuclear repulsion energy	235.459513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3072	30.52
2	A	3191	3046	11.70
3	A	3123	2981	69.25
4	A	3120	2978	31.19
5	A	3118	2975	20.99
6	A	3085	2945	44.30
7	A	3059	2919	31.34
8	A	3047	2908	28.98
9	A	3031	2893	49.42
10	A	3001	2864	33.53
11	A	1704	1627	1.21
12	A	1521	1452	6.46
13	A	1517	1448	4.84
14	A	1517	1448	5.44
15	A	1498	1430	2.48
16	A	1424	1360	4.74
17	A	1404	1340	6.37
18	A	1356	1294	0.30
19	A	1343	1282	0.42
20	A	1329	1268	2.67
21	A	1310	1250	1.71
22	A	1246	1189	0.87
23	A	1219	1164	0.42
24	A	1157	1104	0.75
25	A	1132	1081	4.85
26	A	1118	1067	4.51
27	A	1083	1034	3.03
28	A	1017	970	2.31
29	A	983	938	0.65
30	A	970	926	2.01
31	A	961	917	0.83
32	A	927	885	3.55
33	A	869	829	2.21
34	A	837	799	1.37
35	A	766	731	1.61
36	A	742	708	39.43
37	A	589	562	5.32
38	A	501	478	3.01
39	A	345	329	0.05
40	A	289	276	0.14
41	A	243	232	0.04
42	A	121	116	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-0.290	2.211	0.101
C2	0.103	1.199	0.090
H3	2.161	1.577	-0.383
C4	1.367	0.873	-0.160
H5	2.132	-0.833	0.898
H6	2.203	-1.023	-0.843
C7	1.595	-0.609	-0.033
H8	0.053	-2.053	0.617
H9	-0.117	-1.468	-1.034
C10	0.163	-1.171	-0.018
H11	-0.892	-0.037	1.510
C12	-0.746	-0.003	0.420
H13	-2.729	0.833	0.094
H14	-2.668	-0.926	0.001
H15	-2.029	0.050	-1.326
C16	-2.119	-0.011	-0.238

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0853	2.5772	2.1459	3.9712	4.1906	3.3948	4.3089	3.8537	3.4145	2.7206	2.2833	2.8013	3.9376	3.1189	2.8981
C2	1.0853		2.1453	1.3295	2.9839	3.1965	2.3480	3.2951	2.9023	2.3737	2.1295	1.5084	2.8552	3.4927	2.8048	2.5513
H3	2.5772	2.1453		1.0847	2.7298	2.6405	2.2851	4.3150	3.8576	3.4172	3.9379	3.4045	4.9690	5.4522	4.5576	4.5675
C4	2.1459	1.3295	1.0847		2.1482	2.1810	1.5044	3.2997	2.9053	2.3761	2.9527	2.3594	4.1040	4.4202	3.6831	3.5973
H5	3.9712	2.9839	2.7298	2.1482		1.7528	1.0977	2.4269	3.0318	2.1979	3.1865	3.0331	5.2015	4.8838	4.8000	4.4769
H6	4.1906	3.1965	2.6405	2.1810	1.7528		1.0939	2.7953	2.3694	2.2054	4.0109	3.3658	5.3521	4.9439	4.3920	4.4800
C7	3.3948	2.3480	2.2851	1.5044	1.0977	1.0939		2.2103	2.1610	1.5387	2.9823	2.4602	4.5603	4.2748	3.9039	3.7680
H8	4.3089	3.2951	4.3150	3.2997	2.4269	2.7953	2.2103		1.7594	1.0919	2.3994	2.2086	4.0428	3.0085	3.5401	3.1016
H9	3.8537	2.9023	3.8576	2.9053	3.0318	2.3694	2.1610	1.7594		1.0948	3.0202	2.1574	3.6595	2.8057	2.4588	2.6012
C10	3.4145	2.3737	3.4172	2.3761	2.1979	2.2054	1.5387	1.0919	1.0948		2.1760	1.5432	3.5206	2.8413	2.8297	2.5698
H11	2.7206	2.1295	3.9379	2.9527	3.1865	4.0109	2.9823	2.3994	3.0202	2.1760		1.1004	2.4776	2.4945	3.0570	2.1365
C12	2.2833	1.5084	3.4045	2.3594	3.0331	3.3658	2.4602	2.2086	2.1574	1.5432	1.1004		2.1771	2.1727	2.1675	1.5231
H13	2.8013	2.8552	4.9690	4.1040	5.2015	5.3521	4.5603	4.0428	3.6595	3.5206	2.4776	2.1771		1.7630	1.7664	1.0932
H14	3.9376	3.4927	5.4522	4.4202	4.8838	4.9439	4.2748	3.0085	2.8057	2.8413	2.4945	2.1727	1.7630		1.7672	1.0932
H15	3.1189	2.8048	4.5576	3.6831	4.8000	4.3920	3.9039	3.5401	2.4588	2.8297	3.0570	2.1675	1.7664	1.7672		1.0935
C16	2.8981	2.5513	4.5675	3.5973	4.4769	4.4800	3.7680	3.1016	2.6012	2.5698	2.1365	1.5231	1.0932	1.0932	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.100	H1	C2	C12	122.521
C2	C4	H3	125.094	C2	C4	C7	111.751
C2	C12	C10	102.120	C2	C12	H11	108.410
C2	C12	C16	114.618	H3	C4	C7	123.096
C4	C2	C12	112.335	C4	C7	H5	110.310
C4	C7	H6	113.206	C4	C7	C10	102.669
H5	C7	H6	106.212	H5	C7	C10	111.862
H6	C7	C10	112.708	C7	C10	H8	113.233
C7	C10	H9	109.127	C7	C10	C12	105.929
H8	C10	H9	107.145	H8	C10	C12	112.766
H9	C10	C12	108.538	C10	C12	H11	109.654
C10	C12	C16	113.866	H11	C12	C16	107.959
C12	C16	H13	111.579	C12	C16	H14	111.218
C12	C16	H15	110.789	H13	C16	H14	107.481
H13	C16	H15	107.768	H14	C16	H15	107.831

All results from a given calculation for C₆H₁₀ (Cyclopentene, 3-methyl-)

using model chemistry: mPW1PW91/6-311G*

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	H	0.194
2	C	-0.162
3	H	0.196
4	C	-0.185
5	H	0.224
6	H	0.224
7	C	-0.458
8	H	0.222
9	H	0.224
10	C	-0.440
11	H	0.220
12	C	-0.274
13	H	0.220
14	H	0.223
15	H	0.221
16	C	-0.650

	x	y	z	Total
	0.020	-0.138	0.141	0.199
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	163.923
(<r²>)^1/2	12.803

All results from a given calculation for C6H10 (Cyclopentene, 3-methyl-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 3-methyl-)