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	-593.814062
Energy at 298.15K	-593.825659
HF Energy	-592.775733
Nuclear repulsion energy	303.162502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3017	43.60
2	A	3156	3003	10.14
3	A	3151	2998	4.30
4	A	3141	2989	17.43
5	A	3109	2958	35.07
6	A	3095	2945	25.79
7	A	3093	2943	19.94
8	A	3082	2933	12.97
9	A	3080	2930	2.58
10	A	2766	2632	1.87
11	A	1526	1452	1.29
12	A	1503	1430	6.44
13	A	1499	1426	3.28
14	A	1489	1417	0.89
15	A	1353	1287	4.80
16	A	1344	1279	0.54
17	A	1336	1271	1.16
18	A	1326	1262	1.40
19	A	1301	1237	0.24
20	A	1279	1217	12.46
21	A	1265	1204	2.04
22	A	1230	1170	5.05
23	A	1204	1145	0.48
24	A	1174	1117	3.93
25	A	1130	1075	0.41
26	A	1070	1018	0.73
27	A	999	951	0.44
28	A	985	937	0.07
29	A	971	924	2.98
30	A	952	906	0.03
31	A	910	866	1.35
32	A	882	839	3.91
33	A	842	801	3.12
34	A	818	778	0.92
35	A	756	720	0.77
36	A	617	587	0.32
37	A	466	443	0.31
38	A	375	356	0.66
39	A	253	241	4.23
40	A	210	200	13.41
41	A	174	165	0.66
42	A	37	35	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.573	1.215	-0.692
H2	-2.214	1.125	1.021
C3	-1.896	0.777	0.039
H4	-2.472	-1.152	-0.848
H5	-2.351	-1.179	0.897
C6	-1.898	-0.772	-0.006
H7	-0.142	-1.363	-1.150
H8	-0.188	-2.096	0.451
C9	-0.419	-1.192	-0.108
H10	-0.178	2.149	0.220
H11	-0.219	1.219	-1.279
C12	-0.438	1.183	-0.211
H13	0.280	0.070	1.490
C14	0.343	0.028	0.402
H15	2.462	1.095	0.440
S16	2.090	-0.077	-0.078

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7519	1.0881	2.3742	2.8817	2.2077	3.5729	4.2372	3.2818	2.7273	2.4257	2.1890	3.7698	3.3325	5.1618	4.8769
H2	1.7519		1.0893	2.9573	2.3118	2.1803	3.8987	3.8478	3.1408	2.4156	3.0461	2.1626	2.7490	2.8508	4.7127	4.6019
C3	1.0881	1.0893		2.2003	2.1841	1.5501	3.0117	3.3675	2.4654	2.2055	2.1779	1.5339	2.7095	2.3884	4.3877	4.0776
H4	2.3742	2.9573	2.2003		1.7494	1.0880	2.3594	2.7921	2.1829	4.1594	3.2993	3.1619	3.8132	3.2988	5.5727	4.7499
H5	2.8817	2.3118	2.1841	1.7494		1.0884	3.0171	2.3907	2.1775	4.0317	3.8770	3.2351	2.9727	2.9936	5.3428	4.6781
C6	2.2077	2.1803	1.5501	1.0880	1.0884		2.1781	2.2102	1.5410	3.3975	2.8996	2.4490	2.7739	2.4148	4.7642	4.0490
H7	3.5729	3.8987	3.0117	2.3594	3.0171	2.1781		1.7616	1.0918	3.7700	2.5869	2.7297	3.0339	2.1399	3.9177	2.7900
H8	4.2372	3.8478	3.3675	2.7921	2.3907	2.2102	1.7616		1.0882	4.2513	3.7400	3.3542	2.4481	2.1906	4.1483	3.0900
C9	3.2818	3.1408	2.4654	2.1829	2.1775	1.5410	1.0918	1.0882		3.3652	2.6878	2.3766	2.1533	1.5262	3.7187	2.7455
H10	2.7273	2.4156	2.2055	4.1594	4.0317	3.3975	3.7700	4.2513	3.3652		1.7645	1.0892	2.4787	2.1911	2.8514	3.1915
H11	2.4257	3.0461	2.1779	3.2993	3.8770	2.8996	2.5869	3.7400	2.6878	1.7645		1.0912	3.0397	2.1352	3.1872	2.9076
C12	2.1890	2.1626	1.5339	3.1619	3.2351	2.4490	2.7297	3.3542	2.3766	1.0892	1.0912		2.1555	1.5220	2.9730	2.8269
H13	3.7698	2.7490	2.7095	3.8132	2.9727	2.7739	3.0339	2.4481	2.1533	2.4787	3.0397	2.1555		1.0914	2.6296	2.3990
C14	3.3325	2.8508	2.3884	3.2988	2.9936	2.4148	2.1399	2.1906	1.5262	2.1911	2.1352	1.5220	1.0914		2.3725	1.8143
H15	5.1618	4.7127	4.3877	5.5727	5.3428	4.7642	3.9177	4.1483	3.7187	2.8514	3.1872	2.9730	2.6296	2.3725		1.3338
S16	4.8769	4.6019	4.0776	4.7499	4.6781	4.0490	2.7900	3.0900	2.7455	3.1915	2.9076	2.8269	2.3990	1.8143	1.3338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.136	H1	C3	C6	112.438
H1	C3	C12	112.081	H2	C3	C6	110.168
H2	C3	C12	109.897	C3	C6	H4	111.848
C3	C6	H5	110.526	C3	C6	C9	105.798
C3	C12	H10	113.363	C3	C12	H11	111.004
C3	C12	C14	102.805	H4	C6	H5	106.994
H4	C6	C9	111.094	H5	C6	C9	110.638
C6	C3	C12	105.145	C6	C9	H7	110.487
C6	C9	H8	113.296	C6	C9	C14	103.868
H7	C9	H8	107.821	H7	C9	C14	108.509
H8	C9	C14	112.772	C9	C14	C12	102.461
C9	C14	H13	109.575	C9	C14	S16	110.254
H10	C12	H11	108.052	H10	C12	C14	113.043
H11	C12	C14	108.463	C12	C14	H13	110.038
C12	C14	S16	115.562	H13	C14	S16	108.740
C14	S16	H15	96.623

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/Def2TZVPP

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

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)