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	-234.650570
Energy at 298.15K	-234.661668
Nuclear repulsion energy	234.041787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3104	28.74
2	A	3174	3079	8.31
3	A	3092	2999	27.16
4	A	3089	2997	49.81
5	A	3053	2961	35.87
6	A	3048	2956	39.03
7	A	3019	2928	38.13
8	A	3015	2924	11.60
9	A	2985	2895	36.63
10	A	2984	2895	33.72
11	A	1688	1638	3.30
12	A	1471	1427	6.15
13	A	1469	1424	2.09
14	A	1464	1420	0.25
15	A	1455	1412	1.44
16	A	1396	1354	1.73
17	A	1365	1324	4.18
18	A	1364	1323	0.13
19	A	1323	1283	2.59
20	A	1297	1258	0.18
21	A	1281	1243	2.97
22	A	1225	1188	0.35
23	A	1160	1126	0.00
24	A	1139	1105	2.29
25	A	1119	1086	0.41
26	A	1103	1070	0.81
27	A	1064	1033	1.73
28	A	985	956	8.62
29	A	981	952	0.28
30	A	966	937	0.00
31	A	924	897	4.53
32	A	921	893	4.71
33	A	900	873	0.13
34	A	823	798	1.20
35	A	775	752	0.48
36	A	702	681	27.91
37	A	572	555	3.21
38	A	422	409	0.98
39	A	394	382	0.09
40	A	314	304	0.07
41	A	255	247	0.00
42	A	105	102	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.449	-1.297	-0.136
C2	-1.558	-0.669	-0.062
H3	-2.450	1.297	-0.135
C4	-1.558	0.669	-0.061
H5	0.141	-1.623	-1.002
H6	-0.045	-2.068	0.700
C7	-0.154	-1.229	-0.009
H8	-0.045	2.068	0.699
H9	0.141	1.622	-1.003
C10	-0.154	1.229	-0.009
H11	0.777	0.000	1.494
C12	0.709	0.000	0.391
H13	2.690	-0.889	0.139
H14	2.690	0.889	0.139
H15	2.103	-0.000	-1.288
C16	2.124	-0.000	-0.184

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0928	2.5935	2.1603	2.7510	2.6596	2.2995	4.2196	3.9976	3.4152	3.8402	3.4543	5.1629	5.5919	4.8716	4.7538
C2	1.0928		2.1603	1.3389	2.1632	2.1964	1.5117	3.2194	3.0036	2.3615	2.8842	2.4062	4.2582	4.5292	3.9181	3.7439
H3	2.5935	2.1603		1.0928	3.9986	4.2190	3.4153	2.6600	2.7511	2.2998	3.8400	3.4544	5.5920	5.1630	4.8720	4.7540
C4	2.1603	1.3389	1.0928		3.0044	3.2189	2.3616	2.1967	2.1630	1.5119	2.8841	2.4062	4.5293	4.2582	3.9183	3.7440
H5	2.7510	2.1632	3.9986	3.0044		1.7690	1.1086	4.0688	3.2451	3.0345	3.0442	2.2128	2.8875	3.7565	2.5620	2.6896
H6	2.6596	2.1964	4.2190	3.2189	1.7690		1.1036	4.1364	4.0682	3.3742	2.3628	2.2227	3.0305	4.0672	3.5834	3.1244
C7	2.2995	1.5117	3.4153	2.3616	1.1086	1.1036		3.3745	3.0339	2.4583	2.1532	1.5542	2.8685	3.5498	2.8708	2.5946
H8	4.2196	3.2194	2.6600	2.1967	4.0688	4.1364	3.3745		1.7690	1.1035	2.3632	2.2227	4.0670	3.0301	3.5831	3.1241
H9	3.9976	3.0036	2.7511	2.1630	3.2451	4.0682	3.0339	1.7690		1.1086	3.0443	2.2126	3.7564	2.8877	2.5619	2.6896
C10	3.4152	2.3615	2.2998	1.5119	3.0345	3.3742	2.4583	1.1035	1.1086		2.1531	1.5541	3.5497	2.8683	2.8709	2.5945
H11	3.8402	2.8842	3.8400	2.8841	3.0442	2.3628	2.1532	2.3632	3.0443	2.1531		1.1049	2.5070	2.5071	3.0814	2.1514
C12	3.4543	2.4062	3.4544	2.4062	2.2128	2.2227	1.5542	2.2227	2.2126	1.5541	1.1049		2.1864	2.1864	2.1822	1.5275
H13	5.1629	4.2582	5.5920	4.5293	2.8875	3.0305	2.8685	4.0670	3.7564	3.5497	2.5070	2.1864		1.7789	1.7811	1.1028
H14	5.5919	4.5292	5.1630	4.2582	3.7565	4.0672	3.5498	3.0301	2.8877	2.8683	2.5071	2.1864	1.7789		1.7811	1.1028
H15	4.8716	3.9181	4.8720	3.9183	2.5620	3.5834	2.8708	3.5831	2.5619	2.8709	3.0814	2.1822	1.7811	1.7811		1.1040
C16	4.7538	3.7439	4.7540	3.7440	2.6896	3.1244	2.5946	3.1241	2.6896	2.5945	2.1514	1.5275	1.1028	1.1028	1.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.034	H1	C2	C7	123.180
C2	C4	H3	125.033	C2	C4	C10	111.723
C2	C7	H5	110.344	C2	C7	H6	113.320
C2	C7	C12	103.395	H3	C4	C10	123.191
C4	C2	C7	111.733	C4	C10	H8	113.342
C4	C10	H9	110.312	C4	C10	C12	103.396
H5	C7	H6	106.196	H5	C7	C12	111.306
H6	C7	C12	112.394	C7	C12	C10	104.534
C7	C12	H11	106.922	C7	C12	C16	114.685
H8	C10	H9	106.196	H8	C10	C12	112.412
H9	C10	C12	111.295	C10	C12	H11	106.925
C10	C12	C16	114.687	H11	C12	C16	108.562
C12	C16	H13	111.428	C12	C16	H14	111.429
C12	C16	H15	111.026	H13	C16	H14	107.518
H13	C16	H15	107.623	H14	C16	H15	107.624

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

using model chemistry: B3LYP/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	-0.035
2	C	-0.027
3	H	-0.035
4	C	-0.027
5	H	0.012
6	H	0.010
7	C	0.072
8	H	0.010
9	H	0.012
10	C	0.072
11	H	-0.009
12	C	-0.134
13	H	0.013
14	H	0.013
15	H	0.016
16	C	0.035

	x	y	z	Total
	0.185	-0.000	0.030	0.187
CHELPG
AIM
ESP

	x	y	z
x	10.271	-0.002	0.065
y	-0.002	10.676	-0.002
z	0.065	-0.002	7.194

<r²>	165.417
(<r²>)^1/2	12.861

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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