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	-234.374322
Energy at 298.15K	-234.385072
Nuclear repulsion energy	232.529594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3078	20.07
2	A	3045	3018	23.35
3	A	3034	3006	41.09
4	A	2994	2967	22.29
5	A	2993	2966	60.84
6	A	2981	2954	37.98
7	A	2973	2946	7.79
8	A	2948	2921	42.72
9	A	2928	2901	55.51
10	A	2926	2900	38.60
11	A	1668	1653	3.00
12	A	1454	1441	2.33
13	A	1440	1427	9.33
14	A	1434	1421	1.16
15	A	1430	1417	0.44
16	A	1428	1415	10.28
17	A	1360	1348	3.04
18	A	1314	1302	1.79
19	A	1280	1269	1.39
20	A	1275	1263	2.05
21	A	1236	1224	1.81
22	A	1210	1199	1.48
23	A	1190	1179	1.38
24	A	1138	1127	0.59
25	A	1116	1106	1.46
26	A	1047	1038	0.42
27	A	1018	1009	2.54
28	A	994	985	7.30
29	A	982	974	5.90
30	A	920	911	1.86
31	A	897	889	0.91
32	A	875	867	0.21
33	A	855	847	0.42
34	A	805	798	3.25
35	A	777	770	11.55
36	A	634	628	1.73
37	A	565	560	0.11
38	A	429	426	4.23
39	A	311	308	0.64
40	A	236	233	2.53
41	A	175	174	0.77
42	A	137	136	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	0.074	-0.003
H2	-0.336	2.190	-0.074
C3	0.031	1.161	-0.025
H4	-2.663	-0.451	0.864
H5	-2.616	-0.560	-0.900
H6	-2.690	1.041	-0.115
C7	-2.255	0.033	-0.041
H8	-0.027	-1.595	1.160
H9	-0.264	-1.993	-0.546
C10	0.071	-1.190	0.133
H11	1.739	-0.897	-1.230
H12	2.274	-1.243	0.425
C13	1.513	-0.714	-0.167
H14	1.875	1.064	1.102
H15	2.133	1.369	-0.619
C16	1.496	0.815	0.092

	C1	H2	C3	H4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	H15	C16
C1		2.1598	1.3450	2.1563	2.1573	2.1617	1.4968	2.1620	2.1939	1.5181	2.9482	3.3342	2.4105	3.0240	3.2289	2.3768
H2	2.1598		1.0935	3.6431	3.6672	2.6199	2.8877	3.9935	4.2106	3.4109	3.8951	4.3409	3.4438	2.7463	2.6581	2.2967
C3	1.3450	1.0935		3.2635	3.2769	2.7250	2.5498	3.0012	3.2108	2.3571	2.9333	3.3183	2.3941	2.1638	2.1939	1.5101
H4	2.1563	3.6431	3.2635		1.7674	1.7842	1.1045	2.8896	3.1820	2.9248	4.8953	5.0194	4.3094	4.7908	5.3401	4.4163
H5	2.1573	3.6672	3.2769	1.7674		1.7847	1.1042	3.4669	2.7774	2.9468	4.3810	5.1122	4.1962	5.1789	5.1342	4.4487
H6	2.1617	2.6199	2.7250	1.7842	1.7847		1.0997	3.9580	3.9086	3.5577	4.9611	5.4901	4.5542	4.7247	4.8601	4.1973
C7	1.4968	2.8877	2.5498	1.1045	1.1042	1.0997		3.0104	2.8859	2.6338	4.2701	4.7285	3.8434	4.4084	4.6236	3.8348
H8	2.1620	3.9935	3.0012	2.8896	3.4669	3.9580	3.0104		1.7675	1.1078	3.0523	2.4405	2.2153	3.2698	4.0763	3.0450
H9	2.1939	4.2106	3.2108	3.1820	2.7774	3.9086	2.8859	1.7675		1.1037	2.3834	2.8186	2.2214	4.0788	4.1299	3.3752
C10	1.5181	3.4109	2.3571	2.9248	2.9468	3.5577	2.6338	1.1078	1.1037		2.1745	2.2230	1.5480	3.0456	3.3719	2.4610
H11	2.9482	3.8951	2.9333	4.8953	4.3810	4.9611	4.2701	3.0523	2.3834	2.1745		1.7732	1.1016	3.0497	2.3800	2.1764
H12	3.3342	4.3409	3.3183	5.0194	5.1122	5.4901	4.7285	2.4405	2.8186	2.2230	1.7732		1.1000	2.4364	2.8163	2.2249
C13	2.4105	3.4438	2.3941	4.3094	4.1962	4.5542	3.8434	2.2153	2.2214	1.5480	1.1016	1.1000		2.2144	2.2201	1.5512
H14	3.0240	2.7463	2.1638	4.7908	5.1789	4.7247	4.4084	3.2698	4.0788	3.0456	3.0497	2.4364	2.2144		1.7666	1.1075
H15	3.2289	2.6581	2.1939	5.3401	5.1342	4.8601	4.6236	4.0763	4.1299	3.3719	2.3800	2.8163	2.2201	1.7666		1.1030
C16	2.3768	2.2967	1.5101	4.4163	4.4487	4.1973	3.8348	3.0450	3.3752	2.4610	2.1764	2.2249	1.5512	1.1075	1.1030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H2	124.359	C1	C3	C16	112.576
C1	C7	H4	111.086	C1	C7	H5	111.183
C1	C7	H6	111.812	C1	C10	H8	109.850
C1	C10	H9	112.645	C1	C10	C13	103.651
H2	C3	C16	123.003	C3	C1	C7	127.518
C3	C1	C10	110.679	C3	C16	C13	102.888
C3	C16	H14	110.564	C3	C16	H15	113.272
H4	C7	H5	106.302	H4	C7	H6	108.088
H5	C7	H6	108.144	C7	C1	C10	121.755
H8	C10	H9	106.110	H8	C10	C13	111.980
H9	C10	C13	112.718	C10	C13	H11	109.146
C10	C13	H12	113.089	C10	C13	C16	105.135
H11	C13	H12	107.300	H11	C13	C16	109.077
H12	C13	C16	113.017	C13	C16	H14	111.710
C13	C16	H15	112.442	H14	C16	H15	106.103

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)

using model chemistry: PBEPBE/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	C	-0.115
2	H	0.079
3	C	-0.087
4	H	0.126
5	H	0.128
6	H	0.120
7	C	-0.299
8	H	0.130
9	H	0.125
10	C	-0.220
11	H	0.136
12	H	0.123
13	C	-0.266
14	H	0.129
15	H	0.126
16	C	-0.234

	x	y	z	Total
	-0.163	-0.193	0.062	0.259
CHELPG
AIM
ESP

	x	y	z
x	11.896	0.861	0.084
y	0.861	10.703	-0.105
z	0.084	-0.105	7.633

<r²>	171.494
(<r²>)^1/2	13.096

All results from a given calculation for C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)