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	-196.539534
Energy at 298.15K	-196.551165
HF Energy	-196.539534
Nuclear repulsion energy	187.740705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	2995	101.38
2	A	3095	2980	22.59
3	A	3093	2979	26.35
4	A	3090	2976	15.59
5	A	3079	2966	35.54
6	A	3059	2946	53.75
7	A	3045	2932	21.43
8	A	3038	2926	35.42
9	A	3033	2921	32.57
10	A	3026	2915	20.50
11	A	1518	1462	0.25
12	A	1492	1437	5.97
13	A	1490	1435	4.28
14	A	1484	1430	5.62
15	A	1479	1425	0.31
16	A	1346	1297	0.19
17	A	1344	1294	0.21
18	A	1339	1290	0.06
19	A	1320	1271	0.88
20	A	1299	1251	0.04
21	A	1282	1234	0.90
22	A	1237	1192	0.24
23	A	1223	1178	0.20
24	A	1203	1158	0.22
25	A	1182	1138	0.00
26	A	1061	1022	0.03
27	A	1045	1007	0.00
28	A	998	962	0.74
29	A	966	931	1.48
30	A	921	887	2.34
31	A	911	877	2.50
32	A	895	862	0.72
33	A	872	840	1.03
34	A	823	793	0.24
35	A	765	737	1.05
36	A	614	591	0.13
37	A	545	525	1.53
38	A	269	260	0.01
39	A	40	38	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.290	1.259	0.098
C2	-0.517	-1.137	0.267
C3	0.924	-0.876	-0.183
C4	1.132	0.638	0.044
C5	-1.257	0.108	-0.227
H6	-0.565	-1.188	1.362
H7	-0.928	-2.073	-0.123
H8	1.016	-1.111	-1.249
H9	1.660	-1.489	0.344
H10	1.743	1.080	-0.748
H11	1.663	0.818	0.983
H12	-0.405	2.103	-0.586
H13	-0.494	1.641	1.104
H14	-1.404	0.034	-1.311
H15	-2.243	0.238	0.226

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4126	2.4711	1.5525	1.5380	2.7674	3.3991	3.0223	3.3777	2.2089	2.1884	1.0930	1.0946	2.1744	2.2075
C2	2.4126		1.5312	2.4329	1.5300	1.0972	1.0936	2.1557	2.2057	3.3241	3.0145	3.3524	2.9012	2.1563	2.2079
C3	2.4711	1.5312		1.5445	2.3920	2.1679	2.2055	1.0960	1.0933	2.1941	2.1852	3.2863	3.1616	2.7420	3.3817
C4	1.5525	2.4329	1.5445		2.4618	2.8199	3.4086	2.1779	2.2116	1.0931	1.0938	2.2150	2.1848	2.9382	3.4037
C5	1.5380	1.5300	2.3920	2.4618		2.1634	2.2072	2.7734	3.3731	3.1957	3.2391	2.1989	2.1684	1.0967	1.0934
H6	2.7674	1.0972	2.1679	2.8199	2.1634		1.7661	3.0533	2.4648	3.8627	3.0220	3.8276	2.8412	3.0564	2.4779
H7	3.3991	1.0936	2.2055	3.4086	2.2072	1.7661		2.4435	2.6933	4.1786	4.0364	4.2334	3.9345	2.4650	2.6818
H8	3.0223	2.1557	1.0960	2.1779	2.7734	3.0533	2.4435		1.7598	2.3619	3.0206	3.5755	3.9224	2.6775	3.8230
H9	3.3777	2.2057	1.0933	2.2116	3.3731	2.4648	2.6933	1.7598		2.7924	2.3940	4.2460	3.8740	3.8006	4.2694
H10	2.2089	3.3241	2.1941	1.0931	3.1957	3.8627	4.1786	2.3619	2.7924		1.7524	2.3846	2.9574	3.3635	4.1885
H11	2.1884	3.0145	2.1852	1.0938	3.2391	3.0220	4.0364	3.0206	2.3940	1.7524		2.8965	2.3114	3.9095	4.0207
H12	1.0930	3.3524	3.2863	2.2150	2.1989	3.8276	4.2334	3.5755	4.2460	2.3846	2.8965		1.7544	2.4088	2.7412
H13	1.0946	2.9012	3.1616	2.1848	2.1684	2.8412	3.9345	3.9224	3.8740	2.9574	2.3114	1.7544		3.0397	2.4074
H14	2.1744	2.1563	2.7420	2.9382	1.0967	3.0564	2.4650	2.6775	3.8006	3.3635	3.9095	2.4088	3.0397		1.7631
H15	2.2075	2.2079	3.3817	3.4037	1.0934	2.4779	2.6818	3.8230	4.2694	4.1885	4.0207	2.7412	2.4074	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.863	C1	C4	H10	112.051
C1	C4	H11	110.379	C1	C5	C2	103.692
C1	C5	H14	110.107	C1	C5	H15	112.957
C2	C3	C4	104.558	C2	C3	H8	109.148
C2	C3	H9	113.314	C2	C5	H14	109.244
C2	C5	H15	113.580	C3	C2	C5	102.773
C3	C2	H6	110.034	C3	C2	H7	113.278
C3	C4	H10	111.428	C3	C4	H11	110.678
C4	C1	C5	105.605	C4	C1	H12	112.551
C4	C1	H13	110.043	C4	C3	H8	109.974
C4	C3	H9	112.831	C5	C1	H12	112.279
C5	C1	H13	109.754	C5	C2	H6	109.768
C5	C2	H7	113.505	H6	C2	H7	107.438
H8	C3	H9	106.991	H10	C4	H11	106.511
H12	C1	H13	106.634	H14	C5	H15	107.225

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3PW91/6-311G**

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	-0.253
2	C	-0.258
3	C	-0.254
4	C	-0.248
5	C	-0.253
6	H	0.126
7	H	0.126
8	H	0.127
9	H	0.125
10	H	0.127
11	H	0.129
12	H	0.127
13	H	0.128
14	H	0.126
15	H	0.125

	x	y	z	Total
	-0.009	-0.011	0.001	0.014
CHELPG
AIM
ESP

	x	y	z
x	8.437	-0.005	0.001
y	-0.005	8.432	0.017
z	0.001	0.017	7.467

<r²>	115.333
(<r²>)^1/2	10.739

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)