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	-43.088390
Energy at 298.15K	-43.100250
Nuclear repulsion energy	134.679790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	2971	143.67
2	A	3238	2954	38.99
3	A	3232	2949	21.96
4	A	3211	2930	4.90
5	A	3209	2928	32.08
6	A	3190	2911	36.73
7	A	3174	2897	64.69
8	A	3172	2894	69.87
9	A	3159	2882	19.25
10	A	2685	2450	27.20
11	A	1661	1516	1.59
12	A	1642	1498	8.23
13	A	1639	1496	5.48
14	A	1631	1488	1.54
15	A	1493	1362	5.33
16	A	1478	1349	0.04
17	A	1464	1336	0.59
18	A	1446	1320	4.61
19	A	1430	1305	0.41
20	A	1395	1273	22.21
21	A	1381	1260	3.56
22	A	1343	1225	6.75
23	A	1317	1202	1.53
24	A	1281	1169	6.52
25	A	1212	1106	1.10
26	A	1144	1044	2.27
27	A	1087	992	0.33
28	A	1063	970	0.53
29	A	1025	935	2.40
30	A	996	909	1.83
31	A	945	863	4.68
32	A	921	840	8.13
33	A	881	804	3.02
34	A	856	782	8.73
35	A	799	729	8.96
36	A	678	619	0.46
37	A	491	448	0.14
38	A	377	344	3.49
39	A	258	235	3.60
40	A	189	173	30.35
41	A	165	151	1.04
42	A	42	38	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.213	1.307	-0.664
H2	-1.852	1.164	1.038
C3	-1.551	0.827	0.050
H4	-2.154	-1.058	-0.922
H5	-2.153	-1.141	0.819
C6	-1.620	-0.733	-0.035
H7	0.140	-1.512	-1.078
H8	0.020	-2.100	0.565
C9	-0.144	-1.235	-0.067
H10	0.223	2.132	0.251
H11	0.139	1.259	-1.268
C12	-0.066	1.190	-0.204
H13	0.715	0.045	1.467
C14	0.690	-0.016	0.386
H15	2.984	0.948	0.373
S16	2.486	-0.196	-0.184

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7454	1.0851	2.3791	2.8619	2.2151	3.6952	4.2548	3.3309	2.7300	2.4286	2.1990	3.8345	3.3579	5.3109	4.9561
H2	1.7454		1.0870	2.9779	2.3345	2.1915	3.9509	3.7928	3.1454	2.4219	3.0485	2.1762	2.8331	2.8776	4.8866	4.7077
C3	1.0851	1.0870		2.2043	2.1966	1.5635	3.0987	3.3618	2.4986	2.2118	2.1860	1.5498	2.7846	2.4174	4.5477	4.1706
H4	2.3791	2.9779	2.2043		1.7425	1.0853	2.3436	2.8328	2.1910	4.1474	3.2774	3.1506	3.8925	3.2984	5.6650	4.7761
H5	2.8619	2.3345	2.1966	1.7425		1.0857	2.9988	2.3894	2.1973	4.0841	3.9198	3.2915	3.1703	3.0876	5.5633	4.8391
C6	2.2151	2.1915	1.5635	1.0853	1.0857		2.1893	2.2181	1.5590	3.4186	2.9294	2.4780	2.8828	2.4544	4.9178	4.1433
H7	3.6952	3.9509	3.0987	2.3436	2.9988	2.1893		1.7489	1.0861	3.8800	2.7776	2.8473	3.0385	2.1638	4.0304	2.8344
H8	4.2548	3.7928	3.3618	2.8328	2.3894	2.2181	1.7489		1.0839	4.2486	3.8284	3.3796	2.4283	2.1960	4.2557	3.2040
C9	3.3309	3.1454	2.4986	2.1910	2.1973	1.5590	1.0861	1.0839		3.4019	2.7824	2.4298	2.1747	1.5445	3.8398	2.8303
H10	2.7300	2.4219	2.2118	4.1474	4.0841	3.4186	3.8800	4.2486	3.4019		1.7546	1.0855	2.4651	2.2024	3.0059	3.2750
H11	2.4286	3.0485	2.1860	3.2774	3.9198	2.9294	2.7776	3.8284	2.7824	1.7546		1.0861	3.0477	2.1598	3.2987	2.9662
C12	2.1990	2.1762	1.5498	3.1506	3.2915	2.4780	2.8473	3.3796	2.4298	1.0855	1.0861		2.1708	1.5403	3.1127	2.9033
H13	3.8345	2.8331	2.7846	3.8925	3.1703	2.8828	3.0385	2.4283	2.1747	2.4651	3.0477	2.1708		1.0836	2.6766	2.4335
C14	3.3579	2.8776	2.4174	3.2984	3.0876	2.4544	2.1638	2.1960	1.5445	2.2024	2.1598	1.5403	1.0836		2.4887	1.8928
H15	5.3109	4.8866	4.5477	5.6650	5.5633	4.9178	4.0304	4.2557	3.8398	3.0059	3.2987	3.1127	2.6766	2.4887		1.3662
S16	4.9561	4.7077	4.1706	4.7761	4.8391	4.1433	2.8344	3.2040	2.8303	3.2750	2.9662	2.9033	2.4335	1.8928	1.3662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.945	H1	C3	C6	112.256
H1	C3	C12	111.933	H2	C3	C6	110.253
H2	C3	C12	110.001	C3	C6	H4	111.369
C3	C6	H5	110.737	C3	C6	C9	106.298
C3	C12	H10	112.944	C3	C12	H11	110.830
C3	C12	C14	102.942	H4	C6	H5	106.769
H4	C6	C9	110.626	H5	C6	C9	111.107
C6	C3	C12	105.491	C6	C9	H7	110.444
C6	C9	H8	112.883	C6	C9	C14	104.526
H7	C9	H8	107.397	H7	C9	C14	109.445
H8	C9	C14	112.141	C9	C14	C12	103.939
C9	C14	H13	110.453	C9	C14	S16	110.444
H10	C12	H11	107.790	H10	C12	C14	112.871
H11	C12	C14	109.424	C12	C14	H13	110.441
C12	C14	S16	115.102	H13	C14	S16	106.498
C14	S16	H15	98.274

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	0.144
2	H	0.136
3	C	-0.279
4	H	0.138
5	H	0.140
6	C	-0.266
7	H	0.158
8	H	0.154
9	C	-0.255
10	H	0.144
11	H	0.153
12	C	-0.212
13	H	0.174
14	C	-0.412
15	H	0.044
16	S	0.039

	x	y	z	Total
	-1.892	1.105	0.954	2.390
CHELPG
AIM
ESP

	x	y	z
x	12.539	0.207	-0.282
y	0.207	9.601	0.299
z	-0.282	0.299	8.419

<r²>	161.347
(<r²>)^1/2	12.702

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)