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	-592.745563
Energy at 298.15K	-592.757481
Nuclear repulsion energy	301.866540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2947	116.75
2	A	3228	2933	33.22
3	A	3224	2929	17.55
4	A	3207	2914	39.19
5	A	3198	2906	9.46
6	A	3193	2901	55.32
7	A	3178	2888	27.26
8	A	3175	2884	37.44
9	A	3172	2882	10.62
10	A	2859	2597	8.28
11	A	1645	1495	0.64
12	A	1620	1472	3.58
13	A	1618	1470	3.75
14	A	1605	1458	0.43
15	A	1489	1353	7.23
16	A	1472	1338	0.30
17	A	1461	1327	0.53
18	A	1444	1312	3.82
19	A	1412	1282	0.98
20	A	1393	1266	22.90
21	A	1375	1249	1.73
22	A	1339	1216	4.49
23	A	1308	1188	0.57
24	A	1275	1158	6.42
25	A	1202	1092	1.26
26	A	1123	1021	1.62
27	A	1070	972	0.19
28	A	1050	954	0.60
29	A	1020	927	1.44
30	A	995	904	2.06
31	A	952	865	7.70
32	A	944	858	0.98
33	A	889	808	2.81
34	A	861	782	4.98
35	A	803	729	2.26
36	A	664	604	0.34
37	A	492	447	0.15
38	A	393	357	1.52
39	A	268	243	2.57
40	A	216	196	22.63
41	A	179	162	0.45
42	A	41	37	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.590	1.241	-0.648
H2	-2.202	1.097	1.047
C3	-1.902	0.779	0.052
H4	-2.429	-1.112	-0.928
H5	-2.429	-1.200	0.811
C6	-1.912	-0.769	-0.039
H7	-0.131	-1.455	-1.083
H8	-0.229	-2.073	0.550
C9	-0.428	-1.205	-0.068
H10	-0.190	2.152	0.221
H11	-0.246	1.240	-1.275
C12	-0.446	1.189	-0.209
H13	0.311	0.093	1.479
C14	0.348	0.033	0.397
H15	2.528	1.043	0.495
S16	2.103	-0.074	-0.091

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7443	1.0842	2.3745	2.8482	2.2064	3.6748	4.2413	3.3154	2.7102	2.4261	2.1888	3.7760	3.3436	5.2474	4.9057
H2	1.7443		1.0862	2.9711	2.3204	2.1777	3.9159	3.7661	3.1123	2.4172	3.0390	2.1601	2.7404	2.8379	4.7618	4.6042
C3	1.0842	1.0862		2.1940	2.1847	1.5507	3.0689	3.3440	2.4749	2.2011	2.1715	1.5349	2.7216	2.3954	4.4599	4.0979
H4	2.3745	2.9711	2.1940		1.7409	1.0843	2.3293	2.8196	2.1799	4.1215	3.2269	3.1215	3.8413	3.2825	5.5893	4.7244
H5	2.8482	2.3204	2.1847	1.7409		1.0846	2.9889	2.3814	2.1854	4.0746	3.8819	3.2684	3.1033	3.0664	5.4503	4.7566
C6	2.2064	2.1777	1.5507	1.0843	1.0846		2.1755	2.2090	1.5466	3.4004	2.8869	2.4515	2.8264	2.4364	4.8246	4.0749
H7	3.6748	3.9159	3.0689	2.3293	2.9889	2.1755		1.7485	1.0865	3.8359	2.7037	2.8027	3.0254	2.1518	3.9744	2.8069
H8	4.2413	3.7661	3.3440	2.8196	2.3814	2.2090	1.7485		1.0837	4.2378	3.7819	3.3561	2.4175	2.1881	4.1605	3.1373
C9	3.3154	3.1123	2.4749	2.1799	2.1854	1.5466	1.0865	1.0837		3.3782	2.7326	2.3987	2.1507	1.5330	3.7564	2.7727
H10	2.7102	2.4172	2.2011	4.1215	4.0746	3.4004	3.8359	4.2378	3.3782		1.7538	1.0851	2.4646	2.1937	2.9480	3.2115
H11	2.4261	3.0390	2.1715	3.2269	3.8819	2.8869	2.7037	3.7819	2.7326	1.7538		1.0864	3.0352	2.1460	3.2968	2.9411
C12	2.1888	2.1601	1.5349	3.1215	3.2684	2.4515	2.8027	3.3561	2.3987	1.0851	1.0864		2.1504	1.5280	3.0596	2.8480
H13	3.7760	2.7404	2.7216	3.8413	3.1033	2.8264	3.0254	2.4175	2.1507	2.4646	3.0352	2.1504		1.0845	2.6045	2.3883
C14	3.3436	2.8379	2.3954	3.2825	3.0664	2.4364	2.1518	2.1881	1.5330	2.1937	2.1460	1.5280	1.0845		2.4050	1.8254
H15	5.2474	4.7618	4.4599	5.5893	5.4503	4.8246	3.9744	4.1605	3.7564	2.9480	3.2968	3.0596	2.6045	2.4050		1.3315
S16	4.9057	4.6042	4.0979	4.7244	4.7566	4.0749	2.8069	3.1373	2.7727	3.2115	2.9411	2.8480	2.3883	1.8254	1.3315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.964	H1	C3	C6	112.524
H1	C3	C12	112.234	H2	C3	C6	110.105
H2	C3	C12	109.820	C3	C6	H4	111.521
C3	C6	H5	110.754	C3	C6	C9	106.083
C3	C12	H10	113.191	C3	C12	H11	110.707
C3	C12	C14	102.904	H4	C6	H5	106.769
H4	C6	C9	110.680	H5	C6	C9	111.102
C6	C3	C12	105.217	C6	C9	H7	110.194
C6	C9	H8	113.070	C6	C9	C14	104.584
H7	C9	H8	107.356	H7	C9	C14	109.269
H8	C9	C14	112.344	C9	C14	C12	103.187
C9	C14	H13	109.304	C9	C14	S16	111.000
H10	C12	H11	107.726	H10	C12	C14	113.081
H11	C12	C14	109.175	C12	C14	H13	109.634
C12	C14	S16	115.987	H13	C14	S16	107.584
C14	S16	H15	98.032

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/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	0.107
2	H	0.101
3	C	-0.201
4	H	0.106
5	H	0.105
6	C	-0.190
7	H	0.119
8	H	0.118
9	C	-0.172
10	H	0.104
11	H	0.120
12	C	-0.139
13	H	0.143
14	C	-0.345
15	H	0.042
16	S	-0.019

	x	y	z	Total
	-1.683	0.837	0.751	2.024
CHELPG
AIM
ESP

	x	y	z
x	12.274	0.158	-0.116
y	0.158	9.639	0.272
z	-0.116	0.272	8.320

<r²>	230.577
(<r²>)^1/2	15.185

All results from a given calculation for C5H10S (Cyclopentanethiol)

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

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)