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	-591.264474
Energy at 298.15K	-591.276233
Nuclear repulsion energy	308.136716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3073	10.39
2	A	3094	3066	8.08
3	A	3062	3034	18.50
4	A	3054	3026	23.84
5	A	3044	3017	18.62
6	A	3032	3005	3.63
7	A	3029	3002	25.87
8	A	2996	2968	23.53
9	A	2983	2956	4.67
10	A	2981	2954	19.32
11	A	1529	1515	7.52
12	A	1513	1499	3.97
13	A	1492	1478	5.84
14	A	1482	1468	5.96
15	A	1475	1462	9.80
16	A	1405	1393	18.45
17	A	1359	1346	2.50
18	A	1318	1306	9.14
19	A	1293	1281	3.38
20	A	1276	1264	4.78
21	A	1229	1218	3.16
22	A	1209	1198	12.20
23	A	1163	1152	1.89
24	A	1125	1115	0.42
25	A	1076	1066	0.78
26	A	1048	1039	2.69
27	A	1020	1011	0.84
28	A	981	972	1.99
29	A	943	934	0.65
30	A	914	906	1.62
31	A	875	867	3.64
32	A	833	826	1.57
33	A	788	781	3.22
34	A	681	675	8.56
35	A	634	629	4.29
36	A	569	564	1.66
37	A	477	473	0.26
38	A	374	371	0.39
39	A	348	345	0.08
40	A	253	250	0.14
41	A	193	192	0.13
42	A	124	123	3.35

Atom	x (Å)	y (Å)	z (Å)
S1	-1.499	-0.437	-0.266
C2	1.803	-0.365	-0.893
H3	1.025	-0.338	-1.676
H4	2.547	0.427	-1.092
H5	2.312	-1.344	-0.949
C6	-0.008	-1.168	0.704
H7	0.203	-2.165	0.288
H8	-0.297	-1.244	1.764
C9	1.154	-0.174	0.495
H10	1.911	-0.329	1.289
C11	-0.691	1.310	-0.307
H12	-1.445	2.040	0.022
H13	-0.389	1.515	-1.344
C14	0.521	1.235	0.644
H15	0.182	1.373	1.687
H16	1.254	2.027	0.401

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3617	2.8927	4.2185	3.9766	1.9226	2.4882	2.4932	2.7721	3.7486	1.9248	2.4941	2.4910	2.7759	3.1485	3.7542
C2	3.3617		1.1043	1.1045	1.1045	2.5449	2.6821	3.4988	1.5439	2.1846	3.0613	4.1439	2.9231	2.5627	3.5080	2.7747
H3	2.8927	1.1043		1.8007	1.7879	2.7242	2.8055	3.7948	2.1807	3.0941	2.7452	3.8261	2.3543	2.8481	3.8662	3.1561
H4	4.2185	1.1045	1.8007		1.7919	3.5068	3.7569	4.3628	2.1952	2.5773	3.4470	4.4472	3.1412	2.7874	3.7697	2.5419
H5	3.9766	1.1045	1.7879	1.7919		2.8547	2.5792	3.7654	2.1898	2.4901	4.0590	5.1487	3.9529	3.5211	4.3438	3.7824
C6	1.9226	2.5449	2.7242	3.5068	2.8547		1.1009	1.1010	1.5435	2.1746	2.7617	3.5803	3.3970	2.4618	2.7309	3.4486
H7	2.4882	2.6821	2.8055	3.7569	2.5792	1.1009		1.8099	2.2158	2.6996	3.6372	4.5243	4.0693	3.4337	3.8044	4.3231
H8	2.4932	3.4988	3.7948	4.3628	3.7654	1.1010	1.8099		2.2047	2.4366	3.3114	3.8905	4.1573	2.8411	2.6615	3.8681
C9	2.7721	1.5439	2.1807	2.1952	2.1898	1.5435	2.2158	2.2047		1.1076	2.4998	3.4466	2.9354	1.5521	2.1816	2.2054
H10	3.7486	2.1846	3.0941	2.5773	2.4901	2.1746	2.6996	2.4366	1.1076		3.4639	4.2980	3.9522	2.1889	2.4581	2.6014
C11	1.9248	3.0613	2.7452	3.4470	4.0590	2.7617	3.6372	3.3114	2.4998	3.4639		1.0996	1.1003	1.5426	2.1773	2.1907
H12	2.4941	4.1439	3.8261	4.4472	5.1487	3.5803	4.5243	3.8905	3.4466	4.2980	1.0996		1.8051	2.2136	2.4212	2.7254
H13	2.4910	2.9231	2.3543	3.1412	3.9529	3.3970	4.0693	4.1573	2.9354	3.9522	1.1003	1.8051		2.2048	3.0880	2.4514
C14	2.7759	2.5627	2.8481	2.7874	3.5211	2.4618	3.4337	2.8411	1.5521	2.1889	1.5426	2.2136	2.2048		1.1055	1.1056
H15	3.1485	3.5080	3.8662	3.7697	4.3438	2.7309	3.8044	2.6615	2.1816	2.4581	2.1773	2.4212	3.0880	1.1055		1.7975
H16	3.7542	2.7747	3.1561	2.5419	3.7824	3.4486	4.3231	3.8681	2.2054	2.6014	2.1907	2.7254	2.4514	1.1056	1.7975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	107.637	S1	C6	H8	107.984
S1	C6	C9	105.695	S1	C11	H12	107.975
S1	C11	H13	107.722	S1	C11	C14	105.840
C2	C9	C6	111.027	C2	C9	H10	109.861
C2	C9	C14	111.729	H3	C2	H4	109.215
H3	C2	H5	108.082	H3	C2	C9	109.753
H4	C2	H5	108.414	H4	C2	C9	110.870
H5	C2	C9	110.444	C6	S1	C11	91.748
C6	C9	H10	109.115	C6	C9	C14	105.354
H7	C6	H8	110.569	H7	C6	C9	112.772
H8	C6	C9	111.863	C9	C14	C11	107.754
C9	C14	H15	109.197	C9	C14	H16	111.040
H10	C9	C14	109.641	C11	C14	H15	109.507
C11	C14	H16	110.549	H12	C11	H13	110.281
H12	C11	C14	112.736	H13	C11	C14	111.986
H15	C14	H16	108.771

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: PBEPBE/3-21G

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	S	0.206
2	C	-0.575
3	H	0.227
4	H	0.200
5	H	0.205
6	C	-0.600
7	H	0.240
8	H	0.239
9	C	-0.273
10	H	0.220
11	C	-0.631
12	H	0.245
13	H	0.241
14	C	-0.379
15	H	0.220
16	H	0.216

	x	y	z	Total
	2.191	0.891	0.778	2.490
CHELPG
AIM
ESP

	x	y	z
x	10.235	0.102	0.468
y	0.102	9.918	-0.290
z	0.468	-0.290	8.163

<r²>	197.848
(<r²>)^1/2	14.066

All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)