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	-43.210132
Energy at 298.15K	-43.222011
Nuclear repulsion energy	135.641165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	2952	157.49
2	A	3252	2938	41.89
3	A	3247	2933	14.69
4	A	3229	2917	43.51
5	A	3219	2908	9.74
6	A	3215	2904	51.44
7	A	3201	2892	63.43
8	A	3197	2888	55.45
9	A	3191	2883	7.82
10	A	2845	2570	15.37
11	A	1659	1498	0.36
12	A	1634	1476	1.88
13	A	1631	1474	3.11
14	A	1617	1461	0.27
15	A	1497	1353	4.25
16	A	1480	1337	0.46
17	A	1466	1324	0.31
18	A	1452	1312	4.65
19	A	1413	1276	0.62
20	A	1394	1260	23.06
21	A	1374	1241	1.27
22	A	1346	1216	4.36
23	A	1310	1183	0.83
24	A	1275	1152	6.89
25	A	1204	1088	1.38
26	A	1126	1017	1.30
27	A	1066	963	0.16
28	A	1049	948	0.68
29	A	1021	922	1.51
30	A	997	900	1.65
31	A	952	860	7.91
32	A	944	853	1.12
33	A	883	797	2.73
34	A	866	782	4.57
35	A	796	719	1.73
36	A	665	601	0.21
37	A	490	443	0.06
38	A	390	352	1.69
39	A	264	239	3.23
40	A	216	196	21.64
41	A	173	156	0.55
42	A	44	40	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.207	1.293	-0.661
H2	-1.829	1.177	1.039
C3	-1.537	0.824	0.053
H4	-2.186	-1.080	-0.851
H5	-2.085	-1.128	0.888
C6	-1.604	-0.733	-0.002
H7	0.117	-1.457	-1.133
H8	0.057	-2.114	0.489
C9	-0.134	-1.224	-0.101
H10	0.237	2.129	0.222
H11	0.133	1.239	-1.288
C12	-0.059	1.181	-0.219
H13	0.685	0.033	1.452
C14	0.701	-0.018	0.367
H15	2.918	0.930	0.403
S16	2.449	-0.190	-0.159

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7454	1.0860	2.3814	2.8766	2.2142	3.6316	4.2496	3.3082	2.7299	2.4229	2.1955	3.7966	3.3516	5.2472	4.9123
H2	1.7454		1.0874	2.9658	2.3236	2.1870	3.9298	3.8328	3.1517	2.4177	3.0442	2.1715	2.7926	2.8779	4.7964	4.6482
C3	1.0860	1.0874		2.2054	2.1920	1.5590	3.0568	3.3707	2.4863	2.2091	2.1813	1.5442	2.7418	2.4116	4.4703	4.1182
H4	2.3814	2.9658	2.2054		1.7429	1.0859	2.3501	2.8095	2.1887	4.1618	3.3081	3.1674	3.8447	3.3085	5.6272	4.7698
H5	2.8766	2.3236	2.1920	1.7429		1.0863	3.0071	2.3915	2.1890	4.0549	3.9055	3.2646	3.0556	3.0441	5.4320	4.7468
C6	2.2142	2.1870	1.5590	1.0859	1.0863		2.1829	2.2155	1.5525	3.4105	2.9252	2.4688	2.8178	2.4418	4.8357	4.0923
H7	3.6316	3.9298	3.0568	2.3501	3.0071	2.1829		1.7514	1.0878	3.8351	2.7004	2.7971	3.0369	2.1591	3.9882	2.8271
H8	4.2496	3.8328	3.3707	2.8095	2.3915	2.2155	1.7514		1.0854	4.2555	3.7957	3.3724	2.4355	2.1967	4.1795	3.1380
C9	3.3082	3.1517	2.4863	2.1887	2.1890	1.5525	1.0878	1.0854		3.3884	2.7467	2.4084	2.1587	1.5398	3.7701	2.7832
H10	2.7299	2.4177	2.2091	4.1618	4.0549	3.4105	3.8351	4.2555	3.3884		1.7553	1.0869	2.4710	2.2010	2.9422	3.2268
H11	2.4229	3.0442	2.1813	3.3081	3.9055	2.9252	2.7004	3.7957	2.7467	1.7553		1.0873	3.0436	2.1541	3.2729	2.9463
C12	2.1955	2.1715	1.5442	3.1674	3.2646	2.4688	2.7971	3.3724	2.4084	1.0869	1.0873		2.1594	1.5358	3.0523	2.8591
H13	3.7966	2.7926	2.7418	3.8447	3.0556	2.8178	3.0369	2.4355	2.1587	2.4710	3.0436	2.1594		1.0862	2.6259	2.3991
C14	3.3516	2.8779	2.4116	3.3085	3.0441	2.4418	2.1591	2.1967	1.5398	2.2010	2.1541	1.5358	1.0862		2.4118	1.8332
H15	5.2472	4.7964	4.4703	5.6272	5.4320	4.8357	3.9882	4.1795	3.7701	2.9422	3.2729	3.0523	2.6259	2.4118		1.3382
S16	4.9123	4.6482	4.1182	4.7698	4.7468	4.0923	2.8271	3.1380	2.7832	3.2268	2.9463	2.8591	2.3991	1.8332	1.3382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.850	H1	C3	C6	112.441
H1	C3	C12	111.989	H2	C3	C6	110.189
H2	C3	C12	109.992	C3	C6	H4	111.744
C3	C6	H5	110.646	C3	C6	C9	106.083
C3	C12	H10	113.049	C3	C12	H11	110.780
C3	C12	C14	103.069	H4	C6	H5	106.708
H4	C6	C9	110.867	H5	C6	C9	110.861
C6	C3	C12	105.416	C6	C9	H7	110.293
C6	C9	H8	113.059	C6	C9	C14	104.305
H7	C9	H8	107.397	H7	C9	C14	109.309
H8	C9	C14	112.456	C9	C14	C12	103.087
C9	C14	H13	109.372	C9	C14	S16	110.911
H10	C12	H11	107.678	H10	C12	C14	113.001
H11	C12	C14	109.221	C12	C14	H13	109.702
C12	C14	S16	115.851	H13	C14	S16	107.771
C14	S16	H15	97.794

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/CEP-121G*

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	0.180
2	H	0.155
3	C	-0.345
4	H	0.168
5	H	0.163
6	C	-0.330
7	H	0.169
8	H	0.196
9	C	-0.380
10	H	0.179
11	H	0.164
12	C	-0.308
13	H	0.178
14	C	-0.136
15	H	0.113
16	S	-0.167

	x	y	z	Total
	-1.604	0.892	0.775	1.992
CHELPG
AIM
ESP

	x	y	z
x	12.336	0.091	-0.189
y	0.091	9.772	0.164
z	-0.189	0.164	8.665

<r²>	158.390
(<r²>)^1/2	12.585

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)