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	-204.977709
Energy at 298.15K	-204.989576
Nuclear repulsion energy	227.024645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	2976	148.81
2	A	3289	2960	32.68
3	A	3285	2956	15.81
4	A	3266	2939	4.63
5	A	3264	2937	27.29
6	A	3245	2921	44.54
7	A	3229	2906	78.44
8	A	3227	2904	66.73
9	A	3216	2894	18.43
10	A	2710	2439	35.53
11	A	1672	1504	1.75
12	A	1654	1488	9.92
13	A	1652	1487	7.45
14	A	1643	1479	1.45
15	A	1510	1358	8.75
16	A	1494	1344	0.56
17	A	1476	1329	0.49
18	A	1459	1313	3.45
19	A	1448	1303	1.15
20	A	1411	1270	16.56
21	A	1393	1254	3.03
22	A	1353	1218	5.23
23	A	1328	1195	2.17
24	A	1294	1164	4.32
25	A	1220	1098	1.23
26	A	1153	1038	2.24
27	A	1100	990	0.69
28	A	1072	965	0.39
29	A	1033	929	3.09
30	A	1003	902	1.64
31	A	952	857	5.33
32	A	932	839	9.80
33	A	894	805	2.35
34	A	864	777	7.48
35	A	807	726	8.66
36	A	684	616	0.69
37	A	497	448	0.14
38	A	380	342	3.86
39	A	263	237	2.67
40	A	201	181	34.33
41	A	171	154	1.01
42	A	44	39	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.101	1.311	-0.627
H2	-1.711	1.142	1.063
C3	-1.429	0.822	0.066
H4	-2.023	-1.040	-0.937
H5	-2.036	-1.151	0.798
C6	-1.498	-0.731	-0.042
H7	0.255	-1.517	-1.080
H8	0.137	-2.092	0.563
C9	-0.026	-1.232	-0.073
H10	0.342	2.126	0.238
H11	0.235	1.249	-1.273
C12	0.047	1.183	-0.207
H13	0.835	0.043	1.451
C14	0.807	-0.016	0.372
H15	3.106	0.921	0.364
S16	2.591	-0.191	-0.210

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7423	1.0825	2.3727	2.8463	2.2089	3.7084	4.2435	3.3289	2.7167	2.4239	2.1926	3.8138	3.3495	5.3141	4.9439
H2	1.7423		1.0843	2.9756	2.3310	2.1849	3.9397	3.7576	3.1246	2.4215	3.0416	2.1695	2.7998	2.8564	4.8719	4.6797
C3	1.0825	1.0843		2.1963	2.1907	1.5583	3.1006	3.3446	2.4909	2.2059	2.1774	1.5440	2.7655	2.4074	4.5449	4.1541
H4	2.3727	2.9756	2.1963		1.7392	1.0827	2.3314	2.8329	2.1845	4.1225	3.2325	3.1243	3.8787	3.2823	5.6425	4.7473
H5	2.8463	2.3310	2.1907	1.7392		1.0829	2.9850	2.3801	2.1926	4.0879	3.9002	3.2872	3.1778	3.0916	5.5609	4.8324
C6	2.2089	2.1849	1.5583	1.0827	1.0829		2.1829	2.2114	1.5549	3.4098	2.9051	2.4661	2.8759	2.4489	4.9077	4.1276
H7	3.7084	3.9397	3.1006	2.3314	2.9850	2.1829		1.7449	1.0835	3.8746	2.7729	2.8452	3.0294	2.1603	4.0194	2.8238
H8	4.2435	3.7576	3.3446	2.8329	2.3801	2.2114	1.7449		1.0817	4.2346	3.8135	3.3656	2.4150	2.1892	4.2337	3.1985
C9	3.3289	3.1246	2.4909	2.1845	2.1926	1.5549	1.0835	1.0817		3.3922	2.7688	2.4204	2.1658	1.5400	3.8253	2.8199
H10	2.7167	2.4215	2.2059	4.1225	4.0879	3.4098	3.8746	4.2346	3.3922		1.7502	1.0832	2.4595	2.1958	3.0170	3.2591
H11	2.4239	3.0416	2.1774	3.2325	3.9002	2.9051	2.7729	3.8135	2.7688	1.7502		1.0839	3.0390	2.1533	3.3210	2.9590
C12	2.1926	2.1695	1.5440	3.1243	3.2872	2.4661	2.8452	3.3656	2.4204	1.0832	1.0839		2.1611	1.5338	3.1220	2.8908
H13	3.8138	2.7998	2.7655	3.8787	3.1778	2.8759	3.0294	2.4150	2.1658	2.4595	3.0390	2.1611		1.0807	2.6661	2.4284
C14	3.3495	2.8564	2.4074	3.2823	3.0916	2.4489	2.1603	2.1892	1.5400	2.1958	2.1533	1.5338	1.0807		2.4818	1.8841
H15	5.3141	4.8719	4.5449	5.6425	5.5609	4.9077	4.0194	4.2337	3.8253	3.0170	3.3210	3.1220	2.6661	2.4818		1.3527
S16	4.9439	4.6797	4.1541	4.7473	4.8324	4.1276	2.8238	3.1985	2.8199	3.2591	2.9590	2.8908	2.4284	1.8841	1.3527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.041	H1	C3	C6	112.279
H1	C3	C12	111.989	H2	C3	C6	110.249
H2	C3	C12	110.027	C3	C6	H4	111.250
C3	C6	H5	110.791	C3	C6	C9	106.278
C3	C12	H10	113.031	C3	C12	H11	110.686
C3	C12	C14	102.918	H4	C6	H5	106.850
H4	C6	C9	110.550	H5	C6	C9	111.185
C6	C3	C12	105.291	C6	C9	H7	110.376
C6	C9	H8	112.783	C6	C9	C14	104.610
H7	C9	H8	107.388	H7	C9	C14	109.633
H8	C9	C14	112.055	C9	C14	C12	103.892
C9	C14	H13	110.232	C9	C14	S16	110.477
H10	C12	H11	107.733	H10	C12	C14	112.944
H11	C12	C14	109.488	C12	C14	H13	110.292
C12	C14	S16	115.126	H13	C14	S16	106.828
C14	S16	H15	98.799

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/LANL2DZ

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	0.185
2	H	0.174
3	C	-0.362
4	H	0.175
5	H	0.180
6	C	-0.332
7	H	0.187
8	H	0.201
9	C	-0.314
10	H	0.193
11	H	0.177
12	C	-0.283
13	H	0.222
14	C	-0.444
15	H	0.054
16	S	-0.013

	x	y	z	Total
	-1.933	1.058	0.952	2.401
CHELPG
AIM
ESP

	x	y	z
x	11.799	0.326	-0.453
y	0.326	8.767	0.609
z	-0.453	0.609	7.253

<r²>	179.602
(<r²>)^1/2	13.402

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)