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	-594.582838
Energy at 298.15K	-594.594349
Nuclear repulsion energy	299.225265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3013	60.78
2	A	3148	3002	23.82
3	A	3141	2996	7.89
4	A	3125	2981	14.77
5	A	3107	2963	8.60
6	A	3094	2951	46.86
7	A	3081	2938	31.02
8	A	3079	2937	11.74
9	A	3077	2934	12.77
10	A	2532	2415	47.29
11	A	1557	1485	1.59
12	A	1539	1467	10.15
13	A	1535	1464	5.13
14	A	1527	1456	2.57
15	A	1383	1319	8.71
16	A	1375	1311	0.49
17	A	1360	1297	0.84
18	A	1349	1286	1.50
19	A	1333	1271	0.79
20	A	1302	1242	15.47
21	A	1285	1225	2.45
22	A	1252	1194	8.41
23	A	1225	1168	1.17
24	A	1195	1140	5.03
25	A	1142	1089	0.24
26	A	1086	1035	1.79
27	A	1014	967	0.85
28	A	1005	958	1.11
29	A	983	937	2.61
30	A	957	913	1.30
31	A	912	870	2.21
32	A	856	816	5.93
33	A	824	786	8.89
34	A	818	780	4.03
35	A	752	717	5.39
36	A	636	606	0.78
37	A	460	438	0.25
38	A	360	344	2.82
39	A	240	228	5.29
40	A	185	176	26.88
41	A	158	151	1.65
42	A	39	37	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.565	1.207	-0.762
H2	-2.293	1.149	0.973
C3	-1.921	0.781	0.012
H4	-2.498	-1.170	-0.849
H5	-2.383	-1.168	0.903
C6	-1.923	-0.774	-0.008
H7	-0.156	-1.381	-1.141
H8	-0.218	-2.108	0.468
C9	-0.440	-1.201	-0.098
H10	-0.206	2.154	0.284
H11	-0.203	1.269	-1.248
C12	-0.449	1.195	-0.183
H13	0.292	0.055	1.511
C14	0.322	0.021	0.418
H15	2.522	1.123	0.452
S16	2.136	-0.079	-0.090

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7576	1.0928	2.3794	2.9061	2.2145	3.5557	4.2438	3.2793	2.7486	2.4118	2.1943	3.8283	3.3367	5.2306	4.9198
H2	1.7576		1.0945	2.9566	2.3198	2.1903	3.9291	3.8948	3.1785	2.4160	3.0518	2.1772	2.8579	2.9015	4.8430	4.7172
C3	1.0928	1.0945		2.2094	2.1926	1.5554	3.0199	3.3849	2.4769	2.2131	2.1852	1.5420	2.7702	2.4032	4.4780	4.1485
H4	2.3794	2.9566	2.2094		1.7560	1.0929	2.3688	2.7949	2.1906	4.1930	3.3724	3.1995	3.8540	3.3131	5.6700	4.8203
H5	2.9061	2.3198	2.1926	1.7560		1.0939	3.0301	2.4000	2.1858	4.0189	3.9138	3.2411	3.0034	2.9945	5.4322	4.7528
C6	2.2145	2.1903	1.5554	1.0929	1.0939		2.1851	2.2168	1.5460	3.4064	2.9446	2.4663	2.8110	2.4199	4.8550	4.1189
H7	3.5557	3.9291	3.0199	2.3688	3.0301	2.1851		1.7667	1.0960	3.8117	2.6532	2.7643	3.0492	2.1510	3.9981	2.8381
H8	4.2438	3.8948	3.3849	2.7949	2.4000	2.2168	1.7667		1.0920	4.2655	3.7884	3.3745	2.4550	2.1974	4.2364	3.1569
C9	3.2793	3.1785	2.4769	2.1906	2.1858	1.5460	1.0960	1.0920		3.3842	2.7352	2.3976	2.1684	1.5301	3.8049	2.8094
H10	2.7486	2.4160	2.2131	4.1930	4.0189	3.4064	3.8117	4.2655	3.3842		1.7691	1.0934	2.4811	2.2007	2.9213	3.2576
H11	2.4118	3.0518	2.1852	3.3724	3.9138	2.9446	2.6532	3.7884	2.7352	1.7691		1.0954	3.0548	2.1468	3.2157	2.9383
C12	2.1943	2.1772	1.5420	3.1995	3.2411	2.4663	2.7643	3.3745	2.3976	1.0934	1.0954		2.1719	1.5273	3.0386	2.8831
H13	3.8283	2.8579	2.7702	3.8540	3.0034	2.8110	3.0492	2.4550	2.1684	2.4811	3.0548	2.1719		1.0940	2.6895	2.4452
C14	3.3367	2.9015	2.4032	3.3131	2.9945	2.4199	2.1510	2.1974	1.5301	2.2007	2.1468	1.5273	1.0940		2.4604	1.8860
H15	5.2306	4.8430	4.4780	5.6700	5.4322	4.8550	3.9981	4.2364	3.8049	2.9213	3.2157	3.0386	2.6895	2.4604		1.3743
S16	4.9198	4.7172	4.1485	4.8203	4.7528	4.1189	2.8381	3.1569	2.8094	3.2576	2.9383	2.8831	2.4452	1.8860	1.3743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.931	H1	C3	C6	112.308
H1	C3	C12	111.644	H2	C3	C6	110.275
H2	C3	C12	110.181	C3	C6	H4	111.888
C3	C6	H5	110.498	C3	C6	C9	105.997
C3	C12	H10	113.134	C3	C12	H11	110.763
C3	C12	C14	103.069	H4	C6	H5	106.842
H4	C6	C9	111.058	H5	C6	C9	110.618
C6	C3	C12	105.546	C6	C9	H7	110.434
C6	C9	H8	113.228	C6	C9	C14	103.752
H7	C9	H8	107.693	H7	C9	C14	108.866
H8	C9	C14	112.804	C9	C14	C12	103.293
C9	C14	H13	110.348	C9	C14	S16	110.223
H10	C12	H11	107.849	H10	C12	C14	113.187
H11	C12	C14	108.762	C12	C14	H13	110.817
C12	C14	S16	114.869	H13	C14	S16	107.276
C14	S16	H15	96.737

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B1B95/6-31G

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	0.161
2	H	0.159
3	C	-0.307
4	H	0.161
5	H	0.160
6	C	-0.305
7	H	0.176
8	H	0.170
9	C	-0.284
10	H	0.156
11	H	0.177
12	C	-0.276
13	H	0.198
14	C	-0.424
15	H	0.053
16	S	0.026

	x	y	z	Total
	-1.849	1.002	0.805	2.252
CHELPG
AIM
ESP

	x	y	z
x	11.850	0.309	-0.113
y	0.309	9.213	0.322
z	-0.113	0.322	7.949

<r²>	233.699
(<r²>)^1/2	15.287

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)