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	-594.717869
Energy at 298.15K	-594.729431
Nuclear repulsion energy	301.708128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3005	58.95
2	A	3148	2995	16.17
3	A	3142	2989	4.79
4	A	3130	2978	16.52
5	A	3101	2950	38.12
6	A	3092	2942	29.93
7	A	3088	2938	25.05
8	A	3083	2934	11.33
9	A	3078	2929	9.09
10	A	2730	2597	14.41
11	A	1536	1461	0.68
12	A	1512	1439	5.75
13	A	1509	1435	3.42
14	A	1498	1425	0.42
15	A	1372	1306	6.10
16	A	1362	1296	0.64
17	A	1347	1282	0.51
18	A	1341	1276	2.07
19	A	1305	1242	0.41
20	A	1292	1229	15.73
21	A	1270	1209	1.89
22	A	1248	1188	6.07
23	A	1212	1153	0.44
24	A	1186	1128	5.14
25	A	1136	1081	0.53
26	A	1076	1024	0.94
27	A	1001	953	0.69
28	A	991	942	0.24
29	A	976	929	2.79
30	A	951	905	0.85
31	A	911	867	1.68
32	A	884	841	5.30
33	A	833	793	6.98
34	A	825	785	0.55
35	A	751	715	2.23
36	A	628	598	0.68
37	A	464	441	0.45
38	A	372	354	1.45
39	A	249	237	3.89
40	A	196	186	20.61
41	A	165	157	0.84
42	A	44	42	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.565	1.207	-0.733
H2	-2.260	1.141	0.992
C3	-1.905	0.777	0.023
H4	-2.489	-1.171	-0.833
H5	-2.355	-1.171	0.914
C6	-1.905	-0.774	-0.000
H7	-0.156	-1.378	-1.152
H8	-0.195	-2.105	0.454
C9	-0.427	-1.196	-0.106
H10	-0.192	2.153	0.264
H11	-0.212	1.264	-1.262
C12	-0.442	1.192	-0.194
H13	0.293	0.058	1.492
C14	0.345	0.025	0.399
H15	2.489	1.088	0.466
S16	2.103	-0.077	-0.084

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7538	1.0924	2.3819	2.9003	2.2131	3.5581	4.2424	3.2778	2.7421	2.4127	2.1909	3.8009	3.3389	5.1963	4.8851
H2	1.7538		1.0938	2.9549	2.3147	2.1854	3.9200	3.8841	3.1667	2.4145	3.0479	2.1711	2.8180	2.8950	4.7785	4.6554
C3	1.0924	1.0938		2.2075	2.1887	1.5515	3.0142	3.3790	2.4695	2.2097	2.1806	1.5361	2.7402	2.4019	4.4275	4.0995
H4	2.3819	2.9549	2.2075		1.7523	1.0923	2.3630	2.7912	2.1865	4.1865	3.3611	3.1910	3.8287	3.3131	5.6188	4.7796
H5	2.9003	2.3147	2.1887	1.7523		1.0931	3.0239	2.3977	2.1811	4.0181	3.9052	3.2351	2.9758	2.9968	5.3633	4.6971
C6	2.2131	2.1854	1.5515	1.0923	1.0931		2.1795	2.2142	1.5411	3.4012	2.9342	2.4579	2.7840	2.4203	4.7950	4.0691
H7	3.5581	3.9200	3.0142	2.3630	3.0239	2.1795		1.7636	1.0957	3.8041	2.6442	2.7573	3.0424	2.1503	3.9618	2.8178
H8	4.2424	3.8841	3.3790	2.7912	2.3977	2.2142	1.7636		1.0920	4.2618	3.7801	3.3685	2.4477	2.1972	4.1707	3.1116
C9	3.2778	3.1667	2.4695	2.1865	2.1811	1.5411	1.0957	1.0920		3.3778	2.7264	2.3898	2.1555	1.5301	3.7480	2.7667
H10	2.7421	2.4145	2.2097	4.1865	4.0181	3.4012	3.8041	4.2618	3.3778		1.7656	1.0932	2.4771	2.1991	2.8926	3.2187
H11	2.4127	3.0479	2.1806	3.3611	3.9052	2.9342	2.6442	3.7801	2.7264	1.7656		1.0949	3.0486	2.1452	3.2111	2.9228
C12	2.1909	2.1711	1.5361	3.1910	3.2351	2.4579	2.7573	3.3685	2.3898	1.0932	1.0949		2.1608	1.5270	3.0063	2.8456
H13	3.8009	2.8180	2.7402	3.8287	2.9758	2.7840	3.0424	2.4477	2.1555	2.4771	3.0486	2.1608		1.0953	2.6338	2.4035
C14	3.3389	2.8950	2.4019	3.3131	2.9968	2.4203	2.1503	2.1972	1.5301	2.1991	2.1452	1.5270	1.0953		2.3945	1.8261
H15	5.1963	4.7785	4.4275	5.6188	5.3633	4.7950	3.9618	4.1707	3.7480	2.8926	3.2111	3.0063	2.6338	2.3945		1.3440
S16	4.8851	4.6554	4.0995	4.7796	4.6971	4.0691	2.8178	3.1116	2.7667	3.2187	2.9228	2.8456	2.4035	1.8261	1.3440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.686	H1	C3	C6	112.507
H1	C3	C12	111.821	H2	C3	C6	110.209
H2	C3	C12	110.153	C3	C6	H4	112.057
C3	C6	H5	110.510	C3	C6	C9	105.981
C3	C12	H10	113.294	C3	C12	H11	110.842
C3	C12	C14	103.283	H4	C6	H5	106.605
H4	C6	C9	111.113	H5	C6	C9	110.642
C6	C3	C12	105.511	C6	C9	H7	110.353
C6	C9	H8	113.369	C6	C9	C14	104.010
H7	C9	H8	107.442	H7	C9	C14	108.825
H8	C9	C14	112.785	C9	C14	C12	102.836
C9	C14	H13	109.255	C9	C14	S16	110.740
H10	C12	H11	107.588	H10	C12	C14	113.087
H11	C12	C14	108.683	C12	C14	H13	109.887
C12	C14	S16	115.845	H13	C14	S16	108.095
C14	S16	H15	96.936

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: mPW1PW91/6-31G**

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	0.135
2	H	0.134
3	C	-0.261
4	H	0.136
5	H	0.136
6	C	-0.258
7	H	0.147
8	H	0.143
9	C	-0.250
10	H	0.129
11	H	0.148
12	C	-0.234
13	H	0.165
14	C	-0.294
15	H	0.070
16	S	-0.047

	x	y	z	Total
	-1.613	0.823	0.690	1.938
CHELPG
AIM
ESP

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)