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	-594.408138
Energy at 298.15K	-594.400522
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3009	18.00
2	A	3126	3002	17.32
3	A	3122	2998	33.59
4	A	3113	2989	30.70
5	A	3094	2972	34.42
6	A	3080	2957	4.33
7	A	3077	2955	50.85
8	A	3055	2933	33.57
9	A	3048	2927	26.78
10	A	3037	2916	12.16
11	A	1541	1479	5.14
12	A	1536	1475	1.43
13	A	1525	1465	4.64
14	A	1517	1457	2.94
15	A	1510	1450	2.84
16	A	1441	1384	7.48
17	A	1391	1335	7.34
18	A	1362	1308	0.96
19	A	1334	1281	5.64
20	A	1314	1262	7.69
21	A	1272	1221	13.24
22	A	1247	1198	4.86
23	A	1193	1146	1.69
24	A	1153	1107	0.09
25	A	1090	1047	1.03
26	A	1079	1036	1.07
27	A	1050	1008	0.32
28	A	999	960	1.30
29	A	969	931	0.16
30	A	936	898	0.61
31	A	909	873	2.67
32	A	863	829	0.87
33	A	800	768	1.31
34	A	718	690	5.12
35	A	682	655	2.98
36	A	606	582	0.81
37	A	494	474	0.12
38	A	378	363	0.13
39	A	352	338	0.16
40	A	230	221	0.09
41	A	197	190	0.34
42	A	109	104	2.56

Atom	x (Å)	y (Å)	z (Å)
S1	-1.484	-0.451	-0.260
C2	1.915	-0.306	-0.810
H3	1.262	-0.228	-1.686
H4	2.691	0.464	-0.895
H5	2.409	-1.284	-0.852
C6	-0.018	-1.172	0.619
H7	0.232	-2.134	0.162
H8	-0.283	-1.347	1.666
C9	1.128	-0.149	0.499
H10	1.819	-0.296	1.339
C11	-0.759	1.253	-0.314
H12	-1.515	1.976	0.003
H13	-0.469	1.489	-1.342
C14	0.455	1.232	0.626
H15	0.115	1.376	1.659
H16	1.150	2.047	0.390

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4460	3.1012	4.3206	4.0242	1.8549	2.4399	2.4403	2.7361	3.6733	1.8525	2.4411	2.4417	2.7153	3.0946	3.6873
C2	3.4460		1.0957	1.0964	1.0961	2.5551	2.6679	3.4706	1.5349	2.1512	3.1346	4.1990	3.0316	2.5611	3.4875	2.7500
H3	3.1012	1.0957		1.7743	1.7674	2.7997	2.8465	3.8562	2.1896	3.0767	2.8561	3.9265	2.4621	2.8508	3.8825	3.0820
H4	4.3206	1.0964	1.7743		1.7710	3.5082	3.7299	4.3223	2.1818	2.5157	3.5860	4.5584	3.3522	2.8114	3.7400	2.5559
H5	4.0242	1.0961	1.7674	1.7710		2.8401	2.5474	3.6867	2.1803	2.4752	4.0935	5.1720	4.0260	3.5116	4.3173	3.7714
C6	1.8549	2.5551	2.7997	3.5082	2.8401		1.0938	1.0943	1.5410	2.1595	2.7018	3.5396	3.3362	2.4497	2.7550	3.4320
H7	2.4399	2.6679	2.8465	3.7299	2.5474	1.0938		1.7743	2.2037	2.6992	3.5606	4.4682	3.9845	3.4046	3.8172	4.2864
H8	2.4403	3.4706	3.8562	4.3223	3.6867	1.0943	1.7743		2.1884	2.3731	3.3025	3.9147	4.1385	2.8764	2.7513	3.8986
C9	2.7361	1.5349	2.1896	2.1818	2.1803	1.5410	2.2037	2.1884		1.0987	2.4867	3.4268	2.9362	1.5411	2.1670	2.1986
H10	3.6733	2.1512	3.0767	2.5157	2.4752	2.1595	2.6992	2.3731	1.0987		3.4321	4.2502	3.9516	2.1690	2.4083	2.6152
C11	1.8525	3.1346	2.8561	3.5860	4.0935	2.7018	3.5606	3.3025	2.4867	3.4321		1.0930	1.0941	1.5350	2.1616	2.1834
H12	2.4411	4.1990	3.9265	4.5584	5.1720	3.5396	4.4682	3.9147	3.4268	4.2502	1.0930		1.7720	2.1957	2.4003	2.6933
H13	2.4417	3.0316	2.4621	3.3522	4.0260	3.3362	3.9845	4.1385	2.9362	3.9516	1.0941	1.7720		2.1898	3.0602	2.4360
C14	2.7153	2.5611	2.8508	2.8114	3.5116	2.4497	3.4046	2.8764	1.5411	2.1690	1.5350	2.1957	2.1898		1.0968	1.0971
H15	3.0946	3.4875	3.8825	3.7400	4.3173	2.7550	3.8172	2.7513	2.1670	2.4083	2.1616	2.4003	3.0602	1.0968		1.7696
H16	3.6873	2.7500	3.0820	2.5559	3.7714	3.4320	4.2864	3.8986	2.1986	2.6152	2.1834	2.6933	2.4360	1.0971	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.919	S1	C6	H8	108.930
S1	C6	C9	106.997	S1	C11	H12	109.215
S1	C11	H13	109.203	S1	C11	C14	106.181
C2	C9	C6	112.337	C2	C9	H10	108.398
C2	C9	C14	112.731	H3	C2	H4	108.083
H3	C2	H5	107.489	H3	C2	C9	111.595
H4	C2	H5	107.757	H4	C2	C9	110.930
H5	C2	C9	110.824	C6	S1	C11	93.563
C6	C9	H10	108.629	C6	C9	C14	105.276
H7	C6	H8	108.359	H7	C6	C9	112.410
H8	C6	C9	111.151	C9	C14	C11	107.881
C9	C14	H15	109.311	C9	C14	H16	111.791
H10	C9	C14	109.362	C11	C14	H15	109.302
C11	C14	H16	111.006	H12	C11	H13	108.239
H12	C11	C14	112.241	H13	C11	C14	111.700
H15	C14	H16	107.523

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

using model chemistry: G3B3

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	CHELPG	ESP
1	S	0.054	-0.312	-0.283
2	C	-0.450	-0.153	-0.266
3	H	0.163	0.031	0.073
4	H	0.143	0.056	0.085
5	H	0.146	0.026	0.059
6	C	-0.408	0.005	-0.115
7	H	0.171	0.075	0.110
8	H	0.170	0.036	0.080
9	C	-0.087	0.119	0.163
10	H	0.135	0.000	0.014
11	C	-0.411	0.109	0.026
12	H	0.174	0.038	0.077
13	H	0.172	0.036	0.070
14	C	-0.264	-0.176	-0.287
15	H	0.148	0.061	0.103
16	H	0.144	0.048	0.090

	x	y	z	Total
	1.944	0.822	0.689	2.220
CHELPG	1.876	0.826	0.681	2.160
AIM
ESP	1.944	0.863	0.692	2.236

<r²>	196.838
(<r²>)^1/2	14.030

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

using model chemistry: G3B3

States and conformations

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