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	-594.722493
Energy at 298.15K	-594.734047
Nuclear repulsion energy	301.628845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3000	61.07
2	A	3141	2990	17.40
3	A	3135	2984	5.60
4	A	3123	2972	18.79
5	A	3095	2946	42.88
6	A	3086	2937	32.90
7	A	3082	2933	29.16
8	A	3076	2928	13.38
9	A	3072	2924	8.32
10	A	2728	2597	11.42
11	A	1529	1456	1.29
12	A	1505	1432	7.07
13	A	1501	1429	5.27
14	A	1490	1418	0.43
15	A	1367	1301	8.18
16	A	1354	1289	0.64
17	A	1343	1278	1.24
18	A	1336	1271	1.86
19	A	1302	1239	0.37
20	A	1287	1225	14.07
21	A	1267	1206	2.43
22	A	1244	1184	5.53
23	A	1208	1150	0.55
24	A	1182	1125	4.53
25	A	1134	1079	0.53
26	A	1074	1022	1.02
27	A	999	951	0.69
28	A	990	942	0.17
29	A	974	927	3.25
30	A	950	904	0.56
31	A	909	865	2.11
32	A	883	840	5.95
33	A	832	791	5.98
34	A	823	783	1.07
35	A	751	715	1.74
36	A	628	598	0.53
37	A	464	442	0.36
38	A	372	354	1.24
39	A	249	237	3.29
40	A	190	181	19.39
41	A	165	157	0.97
42	A	43	41	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.567	1.210	-0.730
H2	-2.257	1.139	0.996
C3	-1.905	0.778	0.025
H4	-2.485	-1.167	-0.843
H5	-2.362	-1.174	0.906
C6	-1.906	-0.773	-0.004
H7	-0.153	-1.386	-1.148
H8	-0.198	-2.103	0.463
C9	-0.427	-1.198	-0.103
H10	-0.191	2.153	0.264
H11	-0.212	1.264	-1.262
C12	-0.442	1.192	-0.194
H13	0.296	0.059	1.493
C14	0.345	0.024	0.399
H15	2.486	1.094	0.456
S16	2.103	-0.077	-0.083

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7548	1.0928	2.3810	2.8987	2.2134	3.5692	4.2441	3.2816	2.7418	2.4148	2.1916	3.8023	3.3403	5.1907	4.8871
H2	1.7548		1.0943	2.9582	2.3174	2.1866	3.9243	3.8779	3.1655	2.4148	3.0497	2.1716	2.8163	2.8936	4.7740	4.6543
C3	1.0928	1.0943		2.2072	2.1900	1.5519	3.0211	3.3775	2.4708	2.2098	2.1819	1.5363	2.7411	2.4022	4.4230	4.1001
H4	2.3810	2.9582	2.2072		1.7531	1.0928	2.3618	2.7951	2.1870	4.1838	3.3544	3.1871	3.8329	3.3120	5.6126	4.7768
H5	2.8987	2.3174	2.1900	1.7531		1.0935	3.0236	2.3962	2.1826	4.0240	3.9078	3.2395	2.9884	3.0038	5.3709	4.7037
C6	2.2134	2.1866	1.5519	1.0928	1.0935		2.1810	2.2142	1.5418	3.4022	2.9338	2.4581	2.7894	2.4220	4.7941	4.0703
H7	3.5692	3.9243	3.0211	2.3618	3.0236	2.1810		1.7644	1.0961	3.8101	2.6532	2.7634	3.0436	2.1515	3.9601	2.8175
H8	4.2441	3.8779	3.3775	2.7951	2.3962	2.2142	1.7644		1.0925	4.2608	3.7841	3.3687	2.4457	2.1970	4.1742	3.1150
C9	3.2816	3.1655	2.4708	2.1870	2.1826	1.5418	1.0961	1.0925		3.3788	2.7297	2.3911	2.1565	1.5303	3.7479	2.7677
H10	2.7418	2.4148	2.2098	4.1838	4.0240	3.4022	3.8101	4.2608	3.3788		1.7664	1.0937	2.4758	2.1991	2.8854	3.2186
H11	2.4148	3.0497	2.1819	3.3544	3.9078	2.9338	2.6532	3.7841	2.7297	1.7664		1.0955	3.0497	2.1464	3.2028	2.9240
C12	2.1916	2.1716	1.5363	3.1871	3.2395	2.4581	2.7634	3.3687	2.3911	1.0937	1.0955		2.1611	1.5272	3.0001	2.8459
H13	3.8023	2.8163	2.7411	3.8329	2.9884	2.7894	3.0436	2.4457	2.1565	2.4758	3.0497	2.1611		1.0958	2.6347	2.4024
C14	3.3403	2.8936	2.4022	3.3120	3.0038	2.4220	2.1515	2.1970	1.5303	2.1991	2.1464	1.5272	1.0958		2.3934	1.8261
H15	5.1907	4.7740	4.4230	5.6126	5.3709	4.7941	3.9601	4.1742	3.7479	2.8854	3.2028	3.0001	2.6347	2.3934		1.3443
S16	4.8871	4.6543	4.1001	4.7768	4.7037	4.0703	2.8175	3.1150	2.7677	3.2186	2.9240	2.8459	2.4024	1.8261	1.3443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.705	H1	C3	C6	112.471
H1	C3	C12	111.825	H2	C3	C6	110.252
H2	C3	C12	110.145	C3	C6	H4	111.980
C3	C6	H5	110.560	C3	C6	C9	106.002
C3	C12	H10	113.251	C3	C12	H11	110.890
C3	C12	C14	103.278	H4	C6	H5	106.618
H4	C6	C9	111.070	H5	C6	C9	110.680
C6	C3	C12	105.491	C6	C9	H7	110.395
C6	C9	H8	113.288	C6	C9	C14	104.065
H7	C9	H8	107.443	H7	C9	C14	108.883
H8	C9	C14	112.717	C9	C14	C12	102.894
C9	C14	H13	109.289	C9	C14	S16	110.783
H10	C12	H11	107.589	H10	C12	C14	113.042
H11	C12	C14	108.733	C12	C14	H13	109.864
C12	C14	S16	115.848	H13	C14	S16	107.991
C14	S16	H15	96.863

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

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

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	0.170
2	H	0.170
3	C	-0.353
4	H	0.170
5	H	0.172
6	C	-0.350
7	H	0.183
8	H	0.178
9	C	-0.360
10	H	0.167
11	H	0.189
12	C	-0.415
13	H	0.205
14	C	-0.102
15	H	0.067
16	S	-0.092

	x	y	z	Total
	-1.619	0.808	0.691	1.937
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	230.086
(<r²>)^1/2	15.169

All results from a given calculation for C5H10S (Cyclopentanethiol)

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

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)