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	-594.730055
Energy at 298.15K	-594.741591
Nuclear repulsion energy	302.100691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3005	54.24
2	A	3136	2994	14.72
3	A	3131	2989	4.86
4	A	3118	2977	17.67
5	A	3091	2951	37.03
6	A	3081	2941	27.53
7	A	3077	2938	22.65
8	A	3071	2932	11.24
9	A	3066	2927	7.15
10	A	2721	2598	5.25
11	A	1521	1452	0.55
12	A	1498	1430	4.75
13	A	1494	1427	2.38
14	A	1485	1417	0.57
15	A	1361	1299	3.01
16	A	1351	1290	0.75
17	A	1338	1278	0.37
18	A	1329	1269	2.40
19	A	1298	1239	0.25
20	A	1278	1220	15.22
21	A	1265	1207	1.69
22	A	1236	1180	6.50
23	A	1204	1150	0.32
24	A	1173	1120	5.06
25	A	1130	1079	0.55
26	A	1072	1023	0.85
27	A	996	951	0.49
28	A	985	940	0.04
29	A	971	927	2.83
30	A	948	905	0.49
31	A	910	869	1.27
32	A	879	840	4.65
33	A	832	794	5.31
34	A	817	780	0.89
35	A	749	715	1.88
36	A	626	598	0.61
37	A	461	440	0.35
38	A	368	352	1.12
39	A	248	236	3.36
40	A	195	186	16.90
41	A	162	155	0.73
42	A	39	37	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.572	1.216	-0.711
H2	-2.244	1.126	1.009
C3	-1.902	0.776	0.031
H4	-2.467	-1.158	-0.864
H5	-2.374	-1.183	0.884
C6	-1.902	-0.774	-0.013
H7	-0.139	-1.395	-1.134
H8	-0.197	-2.097	0.481
C9	-0.422	-1.197	-0.094
H10	-0.191	2.155	0.251
H11	-0.217	1.255	-1.266
C12	-0.442	1.191	-0.197
H13	0.301	0.070	1.494
C14	0.347	0.029	0.401
H15	2.491	1.088	0.453
S16	2.096	-0.077	-0.085

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7528	1.0919	2.3814	2.8875	2.2123	3.5939	4.2469	3.2900	2.7345	2.4202	2.1914	3.7984	3.3417	5.1968	4.8841
H2	1.7528		1.0935	2.9627	2.3166	2.1839	3.9216	3.8547	3.1517	2.4179	3.0497	2.1689	2.7976	2.8786	4.7676	4.6347
C3	1.0919	1.0935		2.2050	2.1884	1.5503	3.0297	3.3712	2.4696	2.2088	2.1799	1.5349	2.7373	2.3989	4.4245	4.0899
H4	2.3814	2.9627	2.2050		1.7506	1.0919	2.3554	2.8006	2.1853	4.1718	3.3242	3.1726	3.8382	3.3064	5.6003	4.7537
H5	2.8875	2.3166	2.1884	1.7506		1.0925	3.0184	2.3953	2.1833	4.0388	3.9017	3.2462	3.0166	3.0182	5.3865	4.7060
C6	2.2123	2.1839	1.5503	1.0919	1.0925		2.1801	2.2143	1.5417	3.4025	2.9205	2.4549	2.7993	2.4243	4.7942	4.0594
H7	3.5939	3.9216	3.0297	2.3554	3.0184	2.1801		1.7614	1.0955	3.8116	2.6551	2.7674	3.0409	2.1501	3.9499	2.7989
H8	4.2469	3.8547	3.3712	2.8006	2.3953	2.2143	1.7614		1.0915	4.2586	3.7803	3.3660	2.4437	2.1965	4.1677	3.1079
C9	3.2900	3.1517	2.4696	2.1853	2.1833	1.5417	1.0955	1.0915		3.3780	2.7257	2.3902	2.1568	1.5303	3.7426	2.7561
H10	2.7345	2.4179	2.2088	4.1718	4.0388	3.4025	3.8116	4.2586	3.3780		1.7645	1.0926	2.4767	2.1981	2.8939	3.2136
H11	2.4202	3.0497	2.1799	3.3242	3.9017	2.9205	2.6551	3.7803	2.7257	1.7645		1.0947	3.0482	2.1451	3.2119	2.9187
C12	2.1914	2.1689	1.5349	3.1726	3.2462	2.4549	2.7674	3.3660	2.3902	1.0926	1.0947		2.1602	1.5263	3.0059	2.8393
H13	3.7984	2.7976	2.7373	3.8382	3.0166	2.7993	3.0409	2.4437	2.1568	2.4767	3.0482	2.1602		1.0946	2.6299	2.3956
C14	3.3417	2.8786	2.3989	3.3064	3.0182	2.4243	2.1501	2.1965	1.5303	2.1981	2.1451	1.5263	1.0946		2.3914	1.8184
H15	5.1968	4.7676	4.4245	5.6003	5.3865	4.7942	3.9499	4.1677	3.7426	2.8939	3.2119	3.0059	2.6299	2.3914		1.3426
S16	4.8841	4.6347	4.0899	4.7537	4.7060	4.0594	2.7989	3.1079	2.7561	3.2136	2.9187	2.8393	2.3956	1.8184	1.3426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.654	H1	C3	C6	112.556
H1	C3	C12	111.970	H2	C3	C6	110.190
H2	C3	C12	110.077	C3	C6	H4	111.964
C3	C6	H5	110.605	C3	C6	C9	106.011
C3	C12	H10	113.341	C3	C12	H11	110.876
C3	C12	C14	103.187	H4	C6	H5	106.532
H4	C6	C9	110.998	H5	C6	C9	110.803
C6	C3	C12	105.438	C6	C9	H7	110.372
C6	C9	H8	113.365	C6	C9	C14	104.211
H7	C9	H8	107.297	H7	C9	C14	108.810
H8	C9	C14	112.738	C9	C14	C12	102.887
C9	C14	H13	109.380	C9	C14	S16	110.491
H10	C12	H11	107.546	H10	C12	C14	113.098
H11	C12	C14	108.734	C12	C14	H13	109.931
C12	C14	S16	115.913	H13	C14	S16	108.066
C14	S16	H15	97.176

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.134
2	H	0.132
3	C	-0.266
4	H	0.136
5	H	0.134
6	C	-0.264
7	H	0.146
8	H	0.141
9	C	-0.264
10	H	0.127
11	H	0.145
12	C	-0.257
13	H	0.141
14	C	-0.063
15	H	0.170
16	S	-0.291

	x	y	z	Total
	-1.628	0.746	0.648	1.904
CHELPG
AIM
ESP

	x	y	z
x	12.319	0.150	-0.048
y	0.150	9.739	0.115
z	-0.048	0.115	8.572

<r²>	228.735
(<r²>)^1/2	15.124

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)