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	-592.626503
Energy at 298.15K	-592.638206
Nuclear repulsion energy	312.567272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3025	12.11
2	A	3063	3017	7.59
3	A	3056	3011	16.86
4	A	3040	2994	22.79
5	A	3028	2982	23.31
6	A	2997	2952	23.39
7	A	2981	2936	24.30
8	A	2975	2930	18.71
9	A	2971	2927	23.57
10	A	2959	2915	16.27
11	A	1436	1414	3.42
12	A	1429	1408	10.65
13	A	1417	1396	12.01
14	A	1414	1393	10.99
15	A	1408	1387	7.28
16	A	1349	1329	13.92
17	A	1324	1304	1.36
18	A	1301	1281	0.36
19	A	1259	1240	1.73
20	A	1245	1227	3.45
21	A	1229	1210	18.78
22	A	1191	1173	4.79
23	A	1160	1143	9.34
24	A	1139	1122	1.05
25	A	1094	1078	0.78
26	A	1040	1024	0.72
27	A	1025	1009	2.35
28	A	1004	989	3.55
29	A	940	926	2.58
30	A	936	921	3.25
31	A	898	885	1.11
32	A	846	833	0.02
33	A	838	826	4.93
34	A	692	682	1.03
35	A	636	627	2.80
36	A	518	510	0.73
37	A	453	446	0.11
38	A	409	403	0.79
39	A	279	275	1.01
40	A	263	259	0.20
41	A	241	237	0.23
42	A	99	97	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.249	0.127	0.208
H2	-2.178	-0.001	1.303
H3	-2.831	1.043	-0.002
H4	-2.815	-0.728	-0.196
S5	0.118	-1.284	-0.071
C6	1.654	-0.361	0.290
H7	2.503	-0.843	-0.221
H8	1.845	-0.383	1.377
C9	-0.873	0.230	-0.397
H10	-0.957	0.339	-1.496
C11	1.406	1.056	-0.190
H12	1.543	1.108	-1.286
H13	2.117	1.766	0.270
C14	-0.035	1.365	0.153
H15	-0.374	2.336	-0.253
H16	-0.161	1.399	1.254

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1043	1.1052	1.1026	2.7696	3.9336	4.8686	4.2879	1.5064	2.1492	3.7915	4.1922	4.6630	2.5372	2.9337	2.6586
H2	1.1043		1.7944	1.7833	2.9671	3.9794	4.9939	4.0416	2.1555	3.0727	4.0233	4.6669	4.7573	2.7898	3.3373	2.4556
H3	1.1052	1.7944		1.7818	3.7569	4.7082	5.6616	5.0795	2.1559	2.4976	4.2409	4.5592	5.0074	2.8190	2.7878	2.9717
H4	1.1026	1.7833	1.7818		2.9875	4.5098	5.3189	4.9302	2.1746	2.5063	4.5820	4.8530	5.5456	3.4976	3.9181	3.6971
S5	2.7696	2.9671	3.7569	2.9875		1.8279	2.4300	2.4273	1.8392	2.4130	2.6732	3.0378	3.6620	2.6630	3.6580	3.0057
C6	3.9336	3.9794	4.7082	4.5098	1.8279		1.1021	1.1042	2.6848	3.2402	1.5158	2.1573	2.1762	2.4183	3.4176	2.7059
H7	4.8686	4.9939	5.6616	5.3189	2.4300	1.1021		1.7882	3.5472	3.8728	2.1929	2.4212	2.6821	3.3845	4.2878	3.7817
H8	4.2879	4.0416	5.0795	4.9302	2.4273	1.1042	1.7882		3.3039	4.0784	2.1725	3.0677	2.4330	2.8444	3.8702	2.6870
C9	1.5064	2.1555	2.1559	2.1746	1.8392	2.6848	3.5472	3.3039		1.1076	2.4327	2.7203	3.4265	1.5144	2.1690	2.1447
H10	2.1492	3.0727	2.4976	2.5063	2.4130	3.2402	3.8728	4.0784	1.1076		2.7937	2.6243	3.8213	2.1502	2.4237	3.0531
C11	3.7915	4.0233	4.2409	4.5820	2.6732	1.5158	2.1929	2.1725	2.4327	2.7937		1.1065	1.1047	1.5126	2.1936	2.1584
H12	4.1922	4.6669	4.5592	4.8530	3.0378	2.1573	2.4212	3.0677	2.7203	2.6243	1.1065		1.7841	2.1511	2.5007	3.0732
H13	4.6630	4.7573	5.0074	5.5456	3.6620	2.1762	2.6821	2.4330	3.4265	3.8213	1.1047	1.7841		2.1913	2.6081	2.5085
C14	2.5372	2.7898	2.8190	3.4976	2.6630	2.4183	3.3845	2.8444	1.5144	2.1502	1.5126	2.1511	2.1913		1.1057	1.1090
H15	2.9337	3.3373	2.7878	3.9181	3.6580	3.4176	4.2878	3.8702	2.1690	2.4237	2.1936	2.5007	2.6081	1.1057		1.7869
H16	2.6586	2.4556	2.9717	3.6971	3.0057	2.7059	3.7817	2.6870	2.1447	3.0531	2.1584	3.0732	2.5085	1.1090	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.369	C1	C9	H10	109.664
C1	C9	C14	114.264	H2	C1	H3	108.607
H2	C1	H4	107.816	H2	C1	C9	110.358
H3	C1	H4	107.610	H3	C1	C9	110.339
H4	C1	C9	111.993	S5	C6	H7	109.563
S5	C6	H8	109.251	S5	C6	C11	105.781
S5	C9	H10	107.319	S5	C9	C14	104.718
C6	S5	C9	94.129	C6	C11	H12	109.725
C6	C11	H13	111.325	C6	C11	C14	105.983
H7	C6	H8	108.289	H7	C6	C11	112.840
H8	C6	C11	111.056	C9	C14	C11	106.964
C9	C14	H15	110.781	C9	C14	H16	108.691
H10	C9	C14	109.196	C11	C14	H15	112.893
C11	C14	H16	109.878	H12	C11	H13	107.572
H12	C11	C14	109.450	H13	C11	C14	112.771
H15	C14	H16	107.578

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: LSDA/6-31+G**

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	C	-0.629
2	H	0.201
3	H	0.186
4	H	0.197
5	S	0.147
6	C	-0.568
7	H	0.214
8	H	0.220
9	C	-0.254
10	H	0.218
11	C	-0.303
12	H	0.198
13	H	0.190
14	C	-0.402
15	H	0.190
16	H	0.197

	x	y	z	Total
	0.419	2.110	-0.003	2.151
CHELPG
AIM
ESP

	x	y	z
x	13.162	-0.112	0.082
y	-0.112	12.128	-0.031
z	0.082	-0.031	10.124

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)