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	-234.518906
Energy at 298.15K	-234.529768
Nuclear repulsion energy	232.181571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3108	28.03
2	A	3089	3083	10.43
3	A	3017	3011	56.19
4	A	3013	3008	44.79
5	A	3012	3006	13.91
6	A	2976	2970	47.44
7	A	2959	2954	27.97
8	A	2946	2940	30.18
9	A	2926	2920	49.80
10	A	2892	2887	35.07
11	A	1609	1606	3.25
12	A	1448	1446	2.99
13	A	1438	1435	4.92
14	A	1434	1432	3.03
15	A	1431	1428	1.06
16	A	1354	1351	1.82
17	A	1329	1326	4.00
18	A	1287	1284	2.05
19	A	1268	1265	1.46
20	A	1258	1255	1.81
21	A	1246	1244	1.23
22	A	1178	1176	0.93
23	A	1150	1148	0.61
24	A	1100	1097	0.76
25	A	1074	1072	3.52
26	A	1062	1059	5.19
27	A	1027	1025	1.64
28	A	960	958	1.42
29	A	938	937	1.30
30	A	911	910	1.16
31	A	901	899	0.65
32	A	873	871	3.72
33	A	820	819	1.71
34	A	792	791	1.44
35	A	736	735	0.45
36	A	699	697	35.51
37	A	576	575	6.01
38	A	480	479	2.34
39	A	331	330	0.03
40	A	277	277	0.10
41	A	223	223	0.04
42	A	101	100	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-0.297	2.240	0.128
C2	0.099	1.216	0.107
H3	2.180	1.607	-0.387
C4	1.381	0.889	-0.159
H5	2.203	-0.853	0.855
H6	2.200	-1.012	-0.911
C7	1.619	-0.611	-0.058
H8	0.086	-2.052	0.702
H9	-0.133	-1.551	-0.993
C10	0.169	-1.195	0.010
H11	-0.935	-0.035	1.527
C12	-0.761	-0.003	0.428
H13	-2.760	0.846	0.065
H14	-2.700	-0.938	-0.021
H15	-2.031	0.046	-1.361
C16	-2.143	-0.012	-0.261

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0982	2.6077	2.1731	4.0425	4.2293	3.4402	4.3465	3.9561	3.4679	2.7454	2.3097	2.8310	3.9864	3.1685	2.9378
C2	1.0982		2.1737	1.3491	3.0437	3.2265	2.3822	3.3212	2.9860	2.4134	2.1567	1.5260	2.8839	3.5339	2.8396	2.5831
H3	2.6077	2.1737		1.0977	2.7558	2.6708	2.3114	4.3537	3.9606	3.4710	4.0079	3.4503	5.0188	5.5151	4.5953	4.6179
C4	2.1731	1.3491	1.0977		2.1771	2.2022	1.5226	3.3267	2.9900	2.4163	3.0106	2.3936	4.1478	4.4730	3.7146	3.6391
H5	4.0425	3.0437	2.7558	2.1771		1.7738	1.1106	2.4378	3.0599	2.2287	3.3122	3.1129	5.3055	4.9811	4.8630	4.5657
H6	4.2293	3.2265	2.6708	2.2022	1.7738		1.1070	2.8549	2.3958	2.2370	4.0902	3.4027	5.3860	4.9800	4.3842	4.5038
C7	3.4402	2.3822	2.3114	1.5226	1.1106	1.1070		2.2367	2.1973	1.5643	3.0613	2.5045	4.6175	4.3313	3.9313	3.8155
H8	4.3465	3.3212	4.3537	3.3267	2.4378	2.8549	2.2367		1.7811	1.1045	2.4069	2.2338	4.1117	3.0859	3.6245	3.1715
H9	3.9561	2.9860	3.9606	2.9900	3.0599	2.3958	2.1973	1.7811		1.1068	3.0484	2.1932	3.7103	2.8117	2.5070	2.6350
C10	3.4679	2.4134	3.4710	2.4163	2.2287	2.2370	1.5643	1.1045	1.1068		2.2063	1.5688	3.5711	2.8806	2.8743	2.6118
H11	2.7454	2.1567	4.0079	3.0106	3.3122	4.0902	3.0613	2.4069	3.0484	2.2063		1.1129	2.4989	2.5149	3.0901	2.1583
C12	2.3097	1.5260	3.4503	2.3936	3.1129	3.4027	2.5045	2.2338	2.1932	1.5688	1.1129		2.2025	2.1987	2.1950	1.5449
H13	2.8310	2.8839	5.0188	4.1478	5.3055	5.3860	4.6175	4.1117	3.7103	3.5711	2.4989	2.2025		1.7873	1.7907	1.1063
H14	3.9864	3.5339	5.5151	4.4730	4.9811	4.9800	4.3313	3.0859	2.8117	2.8806	2.5149	2.1987	1.7873		1.7915	1.1066
H15	3.1685	2.8396	4.5953	3.7146	4.8630	4.3842	3.9313	3.6245	2.5070	2.8743	3.0901	2.1950	1.7907	1.7915		1.1069
C16	2.9378	2.5831	4.6179	3.6391	4.5657	4.5038	3.8155	3.1715	2.6350	2.6118	2.1583	1.5449	1.1063	1.1066	1.1069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.919	H1	C2	C12	122.479
C2	C4	H3	125.021	C2	C4	C7	111.967
C2	C12	C10	102.479	C2	C12	H11	108.614
C2	C12	C16	114.522	H3	C4	C7	122.976
C4	C2	C12	112.574	C4	C7	H5	110.565
C4	C7	H6	112.791	C4	C7	C10	103.025
H5	C7	H6	106.236	H5	C7	C10	111.737
H6	C7	C10	112.614	C7	C10	H8	112.746
C7	C10	H9	109.512	C7	C10	C12	106.140
H8	C10	H9	107.310	H8	C10	C12	112.193
H9	C10	C12	108.888	C10	C12	H11	109.543
C10	C12	C16	114.029	H11	C12	C16	107.482
C12	C16	H13	111.275	C12	C16	H14	110.957
C12	C16	H15	110.650	H13	C16	H14	107.738
H13	C16	H15	108.022	H14	C16	H15	108.066

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

using model chemistry: BLYP/aug-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	-0.743
2	C	0.776
3	H	-0.643
4	C	0.366
5	H	-0.472
6	H	-0.465
7	C	1.118
8	H	-0.498
9	H	-0.574
10	C	1.112
11	H	-0.574
12	C	0.569
13	H	-0.389
14	H	-0.319
15	H	-0.262
16	C	0.998

	x	y	z	Total
	-0.002	-0.214	0.170	0.274
CHELPG
AIM
ESP

	x	y	z
x	13.543	-0.277	-0.303
y	-0.277	11.218	-0.067
z	-0.303	-0.067	9.281

<r²>	168.683
(<r²>)^1/2	12.988

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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