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	-233.087725
Energy at 298.15K	-233.099238
Nuclear repulsion energy	236.093466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3034	27.70
2	A	3312	3009	11.59
3	A	3205	2912	98.94
4	A	3201	2908	45.59
5	A	3184	2893	21.90
6	A	3177	2887	50.80
7	A	3146	2859	62.70
8	A	3145	2857	6.75
9	A	3132	2845	54.17
10	A	3130	2844	13.46
11	A	1814	1648	6.49
12	A	1622	1474	2.86
13	A	1615	1467	1.12
14	A	1614	1466	4.08
15	A	1611	1464	2.53
16	A	1537	1396	3.09
17	A	1504	1367	3.10
18	A	1496	1359	1.24
19	A	1456	1323	3.20
20	A	1425	1294	0.24
21	A	1416	1286	4.18
22	A	1343	1220	0.66
23	A	1269	1153	0.69
24	A	1245	1131	1.79
25	A	1222	1111	0.40
26	A	1196	1087	5.93
27	A	1141	1037	3.06
28	A	1093	993	0.41
29	A	1059	962	6.01
30	A	1030	936	2.02
31	A	1007	915	6.24
32	A	985	895	2.46
33	A	971	882	2.96
34	A	874	794	1.33
35	A	832	756	0.64
36	A	776	705	45.10
37	A	612	556	3.14
38	A	455	413	0.81
39	A	428	389	0.02
40	A	335	304	0.03
41	A	268	243	0.00
42	A	116	106	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.427	-1.273	-0.134
C2	-1.549	-0.658	-0.064
H3	-2.427	1.274	-0.134
C4	-1.549	0.658	-0.064
H5	0.137	-1.614	-0.981
H6	-0.052	-2.039	0.699
C7	-0.152	-1.222	-0.008
H8	-0.052	2.039	0.699
H9	0.137	1.614	-0.981
C10	-0.152	1.222	-0.008
H11	0.776	-0.000	1.473
C12	0.704	-0.000	0.390
H13	2.668	-0.876	0.134
H14	2.668	0.876	0.134
H15	2.090	-0.000	-1.271
C16	2.113	-0.000	-0.186

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0740	2.5470	2.1226	2.7215	2.6301	2.2785	4.1598	3.9535	3.3789	3.8032	3.4201	5.1171	5.5359	4.8291	4.7155
C2	1.0740		2.1226	1.3160	2.1447	2.1748	1.5077	3.1776	2.9747	2.3430	2.8644	2.3908	4.2275	4.4919	3.8909	3.7233
H3	2.5470	2.1226		1.0740	3.9534	4.1598	3.3789	2.6302	2.7215	2.2785	3.8033	3.4201	5.5359	5.1171	4.8290	4.7155
C4	2.1226	1.3160	1.0740		2.9746	3.1775	2.3430	2.1750	2.1446	1.5077	2.8645	2.3909	4.4919	4.2275	3.8908	3.7233
H5	2.7215	2.1447	3.9534	2.9746		1.7429	1.0883	4.0254	3.2286	3.0127	3.0063	2.1923	2.8624	3.7214	2.5507	2.6726
H6	2.6301	2.1748	4.1598	3.1775	1.7429		1.0847	4.0779	4.0253	3.3382	2.3331	2.1964	3.0119	4.0267	3.5538	3.1032
C7	2.2785	1.5077	3.3789	2.3430	1.0883	1.0847		3.3382	3.0126	2.4442	2.1329	1.5443	2.8449	3.5178	2.8495	2.5803
H8	4.1598	3.1776	2.6302	2.1750	4.0254	4.0779	3.3382		1.7429	1.0847	2.3331	2.1965	4.0266	3.0117	3.5538	3.1031
H9	3.9535	2.9747	2.7215	2.1446	3.2286	4.0253	3.0126	1.7429		1.0883	3.0062	2.1922	3.7212	2.8622	2.5506	2.6725
C10	3.3789	2.3430	2.2785	1.5077	3.0127	3.3382	2.4442	1.0847	1.0883		2.1329	1.5442	3.5178	2.8448	2.8495	2.5803
H11	3.8032	2.8644	3.8033	2.8645	3.0063	2.3331	2.1329	2.3331	3.0062	2.1329		1.0858	2.4777	2.4777	3.0428	2.1309
C12	3.4201	2.3908	3.4201	2.3909	2.1923	2.1964	1.5443	2.1965	2.1922	1.5442	1.0858		2.1656	2.1656	2.1637	1.5225
H13	5.1171	4.2275	5.5359	4.4919	2.8624	3.0119	2.8449	4.0266	3.7212	3.5178	2.4777	2.1656		1.7516	1.7535	1.0849
H14	5.5359	4.4919	5.1171	4.2275	3.7214	4.0267	3.5178	3.0117	2.8622	2.8448	2.4777	2.1656	1.7516		1.7535	1.0849
H15	4.8291	3.8909	4.8290	3.8908	2.5507	3.5538	2.8495	3.5538	2.5506	2.8495	3.0428	2.1637	1.7535	1.7535		1.0853
C16	4.7155	3.7233	4.7155	3.7233	2.6726	3.1032	2.5803	3.1031	2.6725	2.5803	2.1309	1.5225	1.0849	1.0849	1.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.966	H1	C2	C7	123.022
C2	C4	H3	124.966	C2	C4	C10	111.970
C2	C7	H5	110.367	C2	C7	H6	113.043
C2	C7	C12	103.135	H3	C4	C10	123.024
C4	C2	C7	111.971	C4	C10	H8	113.052
C4	C10	H9	110.358	C4	C10	C12	103.137
H5	C7	H6	106.651	H5	C7	C12	111.595
H6	C7	C12	112.149	C7	C12	C10	104.630
C7	C12	H11	107.094	C7	C12	C16	114.570
H8	C10	H9	106.651	H8	C10	C12	112.153
H9	C10	C12	111.588	C10	C12	H11	107.092
C10	C12	C16	114.570	H11	C12	C16	108.405
C12	C16	H13	111.202	C12	C16	H14	111.201
C12	C16	H15	111.027	H13	C16	H14	107.657
H13	C16	H15	107.794	H14	C16	H15	107.794

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.127
2	C	-0.051
3	H	0.127
4	C	-0.051
5	H	0.126
6	H	0.114
7	C	-0.352
8	H	0.114
9	H	0.126
10	C	-0.352
11	H	0.097
12	C	0.065
13	H	0.118
14	H	0.118
15	H	0.140
16	C	-0.466

	x	y	z	Total
	0.228	0.000	0.020	0.229
CHELPG
AIM
ESP

	x	y	z
x	10.492	0.000	-0.003
y	0.000	10.831	-0.000
z	-0.003	-0.000	8.105

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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