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	-592.776421
Energy at 298.15K	-592.788329
HF Energy	-592.776421
Nuclear repulsion energy	302.563505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2936	109.22
2	A	3224	2922	31.17
3	A	3219	2918	18.29
4	A	3204	2904	41.88
5	A	3194	2895	26.28
6	A	3187	2889	48.21
7	A	3175	2878	19.68
8	A	3171	2874	38.63
9	A	3170	2873	1.26
10	A	2850	2583	5.99
11	A	1646	1492	0.69
12	A	1621	1470	3.56
13	A	1620	1468	3.08
14	A	1608	1458	0.26
15	A	1489	1350	5.19
16	A	1471	1333	0.49
17	A	1460	1323	0.52
18	A	1443	1308	3.33
19	A	1415	1282	0.76
20	A	1392	1262	17.01
21	A	1374	1245	1.59
22	A	1339	1214	3.92
23	A	1310	1187	0.52
24	A	1272	1153	4.83
25	A	1199	1086	1.00
26	A	1122	1017	1.31
27	A	1070	969	0.11
28	A	1049	951	0.40
29	A	1019	924	1.40
30	A	995	902	1.49
31	A	952	862	6.07
32	A	943	854	0.64
33	A	888	804	2.03
34	A	865	784	3.33
35	A	802	726	1.76
36	A	668	605	0.25
37	A	493	447	0.09
38	A	393	356	1.36
39	A	268	243	2.51
40	A	219	198	18.04
41	A	177	160	0.51
42	A	40	36	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.566	1.221	-0.698
H2	-2.232	1.130	1.004
C3	-1.901	0.782	0.034
H4	-2.482	-1.145	-0.846
H5	-2.373	-1.167	0.885
C6	-1.912	-0.767	-0.008
H7	-0.167	-1.399	-1.130
H8	-0.218	-2.092	0.470
C9	-0.435	-1.198	-0.099
H10	-0.187	2.141	0.248
H11	-0.227	1.257	-1.257
C12	-0.439	1.188	-0.197
H13	0.302	0.062	1.471
C14	0.349	0.021	0.390
H15	2.533	1.050	0.469
S16	2.103	-0.076	-0.083

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7369	1.0815	2.3714	2.8711	2.2032	3.5786	4.2252	3.2794	2.7213	2.4059	2.1852	3.7779	3.3343	5.2342	4.8845
H2	1.7369		1.0829	2.9429	2.3045	2.1740	3.9007	3.8374	3.1415	2.4035	3.0254	2.1590	2.7894	2.8750	4.7961	4.6291
C3	1.0815	1.0829		2.1961	2.1786	1.5495	3.0197	3.3592	2.4678	2.1985	2.1672	1.5347	2.7273	2.4014	4.4639	4.0965
H4	2.3714	2.9429	2.1961		1.7348	1.0815	2.3459	2.7847	2.1798	4.1548	3.3202	3.1675	3.8178	3.3013	5.6300	4.7688
H5	2.8711	2.3045	2.1786	1.7348		1.0820	2.9969	2.3822	2.1742	4.0163	3.8828	3.2339	3.0022	3.0109	5.4004	4.7079
C6	2.2032	2.1740	1.5495	1.0815	1.0820		2.1685	2.2033	1.5415	3.3912	2.9153	2.4548	2.7888	2.4269	4.8259	4.0744
H7	3.5786	3.9007	3.0197	2.3459	2.9969	2.1685		1.7439	1.0840	3.7993	2.6603	2.7635	3.0197	2.1434	3.9807	2.8279
H8	4.2252	3.8374	3.3592	2.7847	2.3822	2.2033	1.7439		1.0811	4.2393	3.7687	3.3547	2.4319	2.1896	4.1764	3.1235
C9	3.2794	3.1415	2.4678	2.1798	2.1742	1.5415	1.0840	1.0811		3.3669	2.7235	2.3886	2.1439	1.5300	3.7667	2.7748
H10	2.7213	2.4035	2.1985	4.1548	4.0163	3.3912	3.7993	4.2393	3.3669		1.7466	1.0823	2.4607	2.1910	2.9391	3.2044
H11	2.4059	3.0254	2.1672	3.3202	3.8828	2.9153	2.6603	3.7687	2.7235	1.7466		1.0833	3.0251	2.1386	3.2621	2.9296
C12	2.1852	2.1590	1.5347	3.1675	3.2339	2.4548	2.7635	3.3547	2.3886	1.0823	1.0833		2.1448	1.5255	3.0496	2.8413
H13	3.7779	2.7894	2.7273	3.8178	3.0022	2.7888	3.0197	2.4319	2.1439	2.4607	3.0251	2.1448		1.0823	2.6376	2.3826
C14	3.3343	2.8750	2.4014	3.3013	3.0109	2.4269	2.1434	2.1896	1.5300	2.1910	2.1386	1.5255	1.0823		2.4161	1.8197
H15	5.2342	4.7961	4.4639	5.6300	5.4004	4.8259	3.9807	4.1764	3.7667	2.9391	3.2621	3.0496	2.6376	2.4161		1.3260
S16	4.8845	4.6291	4.0965	4.7688	4.7079	4.0744	2.8279	3.1235	2.7748	3.2044	2.9296	2.8413	2.3826	1.8197	1.3260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.730	H1	C3	C6	112.515
H1	C3	C12	112.123	H2	C3	C6	110.083
H2	C3	C12	109.936	C3	C6	H4	111.937
C3	C6	H5	110.501	C3	C6	C9	105.949
C3	C12	H10	113.160	C3	C12	H11	110.568
C3	C12	C14	103.391	H4	C6	H5	106.615
H4	C6	C9	111.194	H5	C6	C9	110.713
C6	C3	C12	105.487	C6	C9	H7	110.149
C6	C9	H8	113.126	C6	C9	C14	104.393
H7	C9	H8	107.312	H7	C9	C14	108.971
H8	C9	C14	112.847	C9	C14	C12	102.839
C9	C14	H13	109.106	C9	C14	S16	111.571
H10	C12	H11	107.513	H10	C12	C14	113.219
H11	C12	C14	108.939	C12	C14	H13	109.493
C12	C14	S16	116.010	H13	C14	S16	107.646
C14	S16	H15	99.155

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/Def2TZVPP

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	0.057
2	H	0.049
3	C	-0.105
4	H	0.056
5	H	0.054
6	C	-0.104
7	H	0.061
8	H	0.070
9	C	-0.137
10	H	0.049
11	H	0.048
12	C	-0.106
13	H	0.045
14	C	0.068
15	H	0.055
16	S	-0.160

	x	y	z	Total
	-1.606	0.730	0.696	1.896
CHELPG
AIM
ESP

	x	y	z
x	12.853	0.168	-0.111
y	0.168	10.236	0.168
z	-0.111	0.168	8.922

<r²>	229.389
(<r²>)^1/2	15.146

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)