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	-234.638895
Energy at 298.15K	-234.650003
Nuclear repulsion energy	235.459179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3075	22.50
2	A	3171	3050	7.60
3	A	3100	2981	49.99
4	A	3098	2979	30.98
5	A	3096	2977	15.72
6	A	3062	2944	37.62
7	A	3039	2922	25.96
8	A	3027	2910	27.04
9	A	3010	2894	41.70
10	A	2977	2863	27.83
11	A	1686	1621	1.84
12	A	1495	1437	4.49
13	A	1491	1434	4.99
14	A	1490	1433	3.98
15	A	1476	1419	1.74
16	A	1404	1350	2.56
17	A	1387	1333	6.32
18	A	1339	1287	0.98
19	A	1325	1274	0.46
20	A	1310	1259	2.83
21	A	1298	1248	1.07
22	A	1229	1182	0.81
23	A	1201	1155	0.40
24	A	1144	1100	0.84
25	A	1119	1076	4.66
26	A	1106	1063	4.77
27	A	1071	1030	2.78
28	A	1004	966	2.12
29	A	981	943	0.08
30	A	967	929	2.27
31	A	951	914	1.07
32	A	915	880	3.71
33	A	858	825	2.45
34	A	826	795	1.31
35	A	762	733	1.37
36	A	741	713	34.58
37	A	587	565	4.72
38	A	497	478	2.48
39	A	340	327	0.04
40	A	286	275	0.12
41	A	235	226	0.03
42	A	116	111	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-0.288	2.210	0.108
C2	0.103	1.199	0.094
H3	2.157	1.579	-0.380
C4	1.365	0.873	-0.159
H5	2.147	-0.835	0.880
H6	2.191	-1.015	-0.862
C7	1.596	-0.607	-0.041
H8	0.064	-2.044	0.641
H9	-0.122	-1.486	-1.016
C10	0.164	-1.173	-0.008
H11	-0.901	-0.032	1.508
C12	-0.747	-0.003	0.420
H13	-2.724	0.840	0.078
H14	-2.671	-0.921	0.003
H15	-2.023	0.038	-1.331
C16	-2.119	-0.011	-0.244

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0840	2.5724	2.1429	3.9747	4.1821	3.3926	4.3018	3.8673	3.4154	2.7135	2.2811	2.7953	3.9360	3.1301	2.9001
C2	1.0840		2.1426	1.3283	2.9892	3.1903	2.3476	3.2892	2.9143	2.3752	2.1270	1.5076	2.8496	3.4921	2.8098	2.5525
H3	2.5724	2.1426		1.0834	2.7229	2.6383	2.2825	4.3072	3.8722	3.4182	3.9391	3.4028	4.9584	5.4504	4.5553	4.5646
C4	2.1429	1.3283	1.0834		2.1467	2.1778	1.5033	3.2934	2.9182	2.3779	2.9557	2.3594	4.0966	4.4201	3.6814	3.5962
H5	3.9747	2.9892	2.7229	2.1467		1.7514	1.0969	2.4207	3.0274	2.1986	3.2144	3.0468	5.2131	4.8975	4.7999	4.4881
H6	4.1821	3.1903	2.6383	2.1778	1.7514		1.0930	2.8011	2.3659	2.2054	4.0185	3.3625	5.3373	4.9394	4.3692	4.4690
C7	3.3926	2.3476	2.2825	1.5033	1.0969	1.0930		2.2084	2.1619	1.5397	2.9944	2.4638	4.5576	4.2783	3.8958	3.7682
H8	4.3018	3.2892	4.3072	3.2934	2.4207	2.8011	2.2084		1.7581	1.0908	2.3939	2.2079	4.0503	3.0238	3.5468	3.1115
H9	3.8673	2.9143	3.8722	2.9182	3.0274	2.3659	2.1619	1.7581		1.0936	3.0155	2.1577	3.6579	2.8027	2.4573	2.6005
C10	3.4154	2.3752	3.4182	2.3779	2.1986	2.2054	1.5397	1.0908	1.0936		2.1763	1.5444	3.5217	2.8462	2.8289	2.5731
H11	2.7135	2.1270	3.9391	2.9557	3.2144	4.0185	2.9944	2.3939	3.0155	2.1763		1.0993	2.4755	2.4870	3.0537	2.1339
C12	2.2811	1.5076	3.4028	2.3594	3.0468	3.3625	2.4638	2.2079	2.1577	1.5444	1.0993		2.1757	2.1717	2.1669	1.5240
H13	2.7953	2.8496	4.9584	4.0966	5.2131	5.3373	4.5576	4.0503	3.6579	3.5217	2.4755	2.1757		1.7632	1.7664	1.0924
H14	3.9360	3.4921	5.4504	4.4201	4.8975	4.9394	4.2783	3.0238	2.8027	2.8462	2.4870	2.1717	1.7632		1.7669	1.0925
H15	3.1301	2.8098	4.5553	3.6814	4.7999	4.3692	3.8958	3.5468	2.4573	2.8289	3.0537	2.1669	1.7664	1.7669		1.0928
C16	2.9001	2.5525	4.5646	3.5962	4.4881	4.4690	3.7682	3.1115	2.6005	2.5731	2.1339	1.5240	1.0924	1.0925	1.0928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.020	H1	C2	C12	122.488
C2	C4	H3	125.045	C2	C4	C7	111.860
C2	C12	C10	102.193	C2	C12	H11	108.342
C2	C12	C16	114.692	H3	C4	C7	123.042
C4	C2	C12	112.451	C4	C7	H5	110.319
C4	C7	H6	113.079	C4	C7	C10	102.773
H5	C7	H6	106.214	H5	C7	C10	111.898
H6	C7	C10	112.685	C7	C10	H8	113.078
C7	C10	H9	109.195	C7	C10	C12	106.039
H8	C10	H9	107.191	H8	C10	C12	112.693
H9	C10	C12	108.549	C10	C12	H11	109.661
C10	C12	C16	113.977	H11	C12	C16	107.767
C12	C16	H13	111.447	C12	C16	H14	111.123
C12	C16	H15	110.721	H13	C16	H14	107.611
H13	C16	H15	107.874	H14	C16	H15	107.907

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

using model chemistry: B3PW91/cc-pVTZ

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	0.104
2	C	-0.149
3	H	0.109
4	C	-0.146
5	H	0.083
6	H	0.082
7	C	-0.133
8	H	0.082
9	H	0.079
10	C	-0.153
11	H	0.083
12	C	-0.026
13	H	0.089
14	H	0.091
15	H	0.087
16	C	-0.283

	x	y	z	Total
	-0.010	-0.186	0.157	0.244
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>	163.943
(<r²>)^1/2	12.804

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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