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	-594.677772
Energy at 298.15K	-594.689101
Nuclear repulsion energy	297.479820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3026	3014	81.42
2	A	3013	3002	24.77
3	A	3008	2996	9.93
4	A	2995	2983	28.27
5	A	2979	2968	40.89
6	A	2973	2962	33.70
7	A	2964	2952	14.85
8	A	2961	2949	16.73
9	A	2956	2944	13.48
10	A	2573	2563	11.93
11	A	1484	1478	0.78
12	A	1464	1458	4.82
13	A	1461	1455	3.25
14	A	1454	1448	0.91
15	A	1313	1308	3.88
16	A	1307	1302	0.91
17	A	1293	1288	0.64
18	A	1284	1279	1.76
19	A	1263	1258	0.36
20	A	1243	1238	19.13
21	A	1230	1225	2.10
22	A	1186	1182	7.04
23	A	1167	1162	0.88
24	A	1138	1133	5.87
25	A	1060	1056	0.21
26	A	1004	1000	2.45
27	A	966	962	0.43
28	A	946	942	0.29
29	A	919	916	1.32
30	A	889	885	2.43
31	A	853	849	1.94
32	A	833	830	3.97
33	A	794	791	3.13
34	A	774	771	5.14
35	A	723	720	3.65
36	A	609	607	0.57
37	A	446	444	0.37
38	A	345	343	1.46
39	A	239	238	2.40
40	A	195	194	16.70
41	A	156	156	0.51
42	A	41	41	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.606	1.238	-0.712
H2	-2.280	1.121	1.020
C3	-1.935	0.786	0.031
H4	-2.462	-1.149	-0.931
H5	-2.453	-1.210	0.832
C6	-1.935	-0.784	-0.038
H7	-0.126	-1.465	-1.093
H8	-0.229	-2.099	0.559
C9	-0.433	-1.219	-0.064
H10	-0.209	2.176	0.272
H11	-0.228	1.286	-1.264
C12	-0.456	1.209	-0.190
H13	0.325	0.086	1.511
C14	0.345	0.034	0.412
H15	2.539	1.083	0.488
S16	2.139	-0.076	-0.099

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7659	1.0984	2.4012	2.8980	2.2339	3.6880	4.2897	3.3432	2.7556	2.4423	2.2129	3.8544	3.3796	5.2861	4.9615
H2	1.7659		1.1001	2.9987	2.3455	2.2065	3.9743	3.8463	3.1726	2.4411	3.0753	2.1909	2.8460	2.9058	4.8492	4.7131
C3	1.0984	1.1001		2.2237	2.2121	1.5709	3.0985	3.3929	2.5066	2.2289	2.2005	1.5543	2.7902	2.4306	4.5076	4.1658
H4	2.4012	2.9987	2.2237		1.7635	1.0984	2.3620	2.8470	2.2068	4.1920	3.3214	3.1833	3.9046	3.3282	5.6574	4.7962
H5	2.8980	2.3455	2.2121	1.7635		1.0988	3.0307	2.4111	2.2102	4.1002	3.9469	3.2997	3.1395	3.0906	5.5049	4.8204
C6	2.2339	2.2065	1.5709	1.0984	1.0988		2.2021	2.2358	1.5643	3.4400	2.9501	2.4868	2.8744	2.4637	4.8771	4.1353
H7	3.6880	3.9743	3.0985	2.3620	3.0307	2.2021		1.7722	1.1013	3.8894	2.7586	2.8422	3.0640	2.1760	4.0127	2.8368
H8	4.2897	3.8463	3.3929	2.8470	2.4111	2.2358	1.7722		1.0978	4.2845	3.8450	3.3999	2.4467	2.2135	4.2186	3.1826
C9	3.3432	3.1726	2.5066	2.2068	2.2102	1.5643	1.1013	1.0978		3.4184	2.7850	2.4316	2.1809	1.5494	3.8000	2.8141
H10	2.7556	2.4411	2.2289	4.1920	4.1002	3.4400	3.8894	4.2845	3.4184		1.7756	1.0992	2.4872	2.2169	2.9658	3.2746
H11	2.4423	3.0753	2.2005	3.3214	3.9469	2.9501	2.7586	3.8450	2.7850	1.7756		1.1008	3.0734	2.1695	3.2818	2.9689
C12	2.2129	2.1909	1.5543	3.1833	3.2997	2.4868	2.8422	3.3999	2.4316	1.0992	1.1008		2.1827	1.5447	3.0738	2.8971
H13	3.8544	2.8460	2.7902	3.9046	3.1395	2.8744	3.0640	2.4467	2.1809	2.4872	3.0734	2.1827		1.0998	2.6354	2.4304
C14	3.3796	2.9058	2.4306	3.3282	3.0906	2.4637	2.1760	2.2135	1.5494	2.2169	2.1695	1.5447	1.0998		2.4339	1.8685
H15	5.2861	4.8492	4.5076	5.6574	5.5049	4.8771	4.0127	4.2186	3.8000	2.9658	3.2818	3.0738	2.6354	2.4339		1.3602
S16	4.9615	4.7131	4.1658	4.7962	4.8204	4.1353	2.8368	3.1826	2.8141	3.2746	2.9689	2.8971	2.4304	1.8685	1.3602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.879	H1	C3	C6	112.414
H1	C3	C12	111.918	H2	C3	C6	110.146
H2	C3	C12	110.076	C3	C6	H4	111.601
C3	C6	H5	110.664	C3	C6	C9	106.162
C3	C12	H10	113.161	C3	C12	H11	110.786
C3	C12	C14	103.314	H4	C6	H5	106.764
H4	C6	C9	110.735	H5	C6	C9	110.982
C6	C3	C12	105.446	C6	C9	H7	110.194
C6	C9	H8	113.085	C6	C9	C14	104.602
H7	C9	H8	107.394	H7	C9	C14	109.181
H8	C9	C14	112.356	C9	C14	C12	103.601
C9	C14	H13	109.652	C9	C14	S16	110.493
H10	C12	H11	107.624	H10	C12	C14	112.879
H11	C12	C14	109.030	C12	C14	H13	110.116
C12	C14	S16	115.840	H13	C14	S16	107.066
C14	S16	H15	96.583

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: BLYP/6-311G**

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	0.112
2	H	0.108
3	C	-0.211
4	H	0.112
5	H	0.111
6	C	-0.208
7	H	0.124
8	H	0.121
9	C	-0.185
10	H	0.108
11	H	0.126
12	C	-0.155
13	H	0.155
14	C	-0.344
15	H	0.065
16	S	-0.038

	x	y	z	Total
	-1.620	0.749	0.691	1.914
CHELPG
AIM
ESP

	x	y	z
x	13.813	0.128	-0.089
y	0.128	10.635	0.285
z	-0.089	0.285	9.022

<r²>	236.806
(<r²>)^1/2	15.389

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)