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	-594.487319
Energy at 298.15K	-594.499212
HF Energy	-594.487319
Nuclear repulsion energy	314.570244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3008	13.83
2	A	3123	3002	15.13
3	A	3120	2999	27.91
4	A	3117	2996	21.30
5	A	3098	2977	26.24
6	A	3075	2955	4.95
7	A	3073	2953	56.19
8	A	3055	2937	32.95
9	A	3045	2926	21.42
10	A	3042	2924	8.66
11	A	1505	1446	5.50
12	A	1501	1442	1.49
13	A	1487	1429	7.01
14	A	1481	1423	3.74
15	A	1473	1416	5.22
16	A	1408	1353	12.16
17	A	1371	1318	3.69
18	A	1343	1290	2.34
19	A	1319	1268	2.04
20	A	1296	1246	4.01
21	A	1254	1205	7.59
22	A	1234	1186	5.79
23	A	1185	1139	1.75
24	A	1138	1094	0.22
25	A	1081	1039	0.52
26	A	1068	1026	0.71
27	A	1045	1004	0.40
28	A	1004	965	1.75
29	A	965	928	0.29
30	A	941	904	0.43
31	A	903	868	2.62
32	A	861	827	0.90
33	A	813	782	1.60
34	A	733	704	4.43
35	A	705	677	1.83
36	A	616	592	1.01
37	A	498	479	0.10
38	A	375	361	0.14
39	A	350	337	0.13
40	A	229	220	0.08
41	A	191	184	0.20
42	A	110	106	2.37

Atom	x (Å)	y (Å)	z (Å)
S1	1.630	-0.404	-0.004
C2	-2.292	-0.207	0.418
H3	-2.005	0.019	1.446
H4	-3.051	0.516	0.112
H5	-2.745	-1.199	0.403
C6	-0.009	-1.200	-0.058
H7	-0.222	-1.485	0.973
H8	-0.008	-2.109	-0.656
C9	-1.069	-0.155	-0.505
H10	-1.407	-0.356	-1.523
C11	0.796	1.130	0.498
H12	1.475	1.980	0.460
H13	0.443	1.004	1.523
C14	-0.361	1.215	-0.497
H15	0.103	1.345	-1.476
H16	-1.049	2.049	-0.334

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.9493	3.9363	4.7722	4.4648	1.8226	2.3564	2.4525	2.7564	3.3965	1.8162	2.4341	2.3921	2.6135	2.7494	3.6473
C2	3.9493		1.0906	1.0922	1.0910	2.5351	2.4953	3.1608	1.5332	2.1385	3.3660	4.3561	3.1890	2.5663	3.4249	2.6826
H3	3.9363	1.0906		1.7665	1.7660	2.7812	2.3802	3.5969	2.1711	3.0518	3.1592	4.1148	2.6404	2.8117	3.8389	2.8636
H4	4.7722	1.0922	1.7665		1.7665	3.4973	3.5708	4.0921	2.1818	2.4771	3.9155	4.7702	3.8007	2.8453	3.6272	2.5605
H5	4.4648	1.0910	1.7660	1.7665		2.7745	2.6020	3.0725	2.1734	2.4920	4.2393	5.2839	4.0340	3.5099	4.2558	3.7371
C6	1.8226	2.5351	2.7812	3.4973	2.7745		1.0914	1.0880	1.5546	2.1944	2.5270	3.5477	2.7503	2.4802	2.9157	3.4225
H7	2.3564	2.4953	2.3802	3.5708	2.6020	1.0914		1.7579	2.1618	2.9856	2.8459	3.8927	2.6343	3.0776	3.7569	3.8575
H8	2.4525	3.1608	3.5969	4.0921	3.0725	1.0880	1.7579		2.2293	2.4057	3.5311	4.4911	3.8269	3.3473	3.5525	4.2986
C9	2.7564	1.5332	2.1711	2.1818	2.1734	1.5546	2.1618	2.2293		1.0914	2.4771	3.4587	2.7832	1.5422	2.1366	2.2101
H10	3.3965	2.1385	3.0518	2.4771	2.4920	2.1944	2.9856	2.4057	1.0914		3.3389	4.2069	3.8153	2.1487	2.2752	2.7061
C11	1.8162	3.3660	3.1592	3.9155	4.2393	2.5270	2.8459	3.5311	2.4771	3.3389		1.0890	1.0919	1.5286	2.1029	2.2234
H12	2.4341	4.3561	4.1148	4.7702	5.2839	3.5477	3.8927	4.4911	3.4587	4.2069	1.0890		1.7747	2.2072	2.4559	2.6472
H13	2.3921	3.1890	2.6404	3.8007	4.0340	2.7503	2.6343	3.8269	2.7832	3.8153	1.0919	1.7747		2.1847	3.0376	2.6021
C14	2.6135	2.5663	2.8117	2.8453	3.5099	2.4802	3.0776	3.3473	1.5422	2.1487	1.5286	2.2072	2.1847		1.0913	1.0927
H15	2.7494	3.4249	3.8389	3.6272	4.2558	2.9157	3.7569	3.5525	2.1366	2.2752	2.1029	2.4559	3.0376	1.0913		1.7676
H16	3.6473	2.6826	2.8636	2.5605	3.7371	3.4225	3.8575	4.2986	2.2101	2.7061	2.2234	2.6472	2.6021	1.0927	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	105.151	S1	C6	H8	112.371
S1	C6	C9	109.152	S1	C11	H12	111.350
S1	C11	H13	108.087	S1	C11	C14	102.432
C2	C9	C6	110.365	C2	C9	H10	107.952
C2	C9	C14	113.121	H3	C2	H4	108.051
H3	C2	H5	108.097	H3	C2	C9	110.541
H4	C2	H5	108.027	H4	C2	C9	111.305
H5	C2	C9	110.701	C6	S1	C11	87.967
C6	C9	H10	110.846	C6	C9	C14	106.429
H7	C6	H8	107.536	H7	C6	C9	108.298
H8	C6	C9	113.875	C9	C14	C11	107.544
C9	C14	H15	107.212	C9	C14	H16	112.918
H10	C9	C14	108.130	C11	C14	H15	105.559
C11	C14	H16	115.028	H12	C11	H13	108.930
H12	C11	C14	113.911	H13	C11	C14	111.884
H15	C14	H16	108.068

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.145
2	C	-0.301
3	H	0.108
4	H	0.095
5	H	0.098
6	C	-0.149
7	H	0.099
8	H	0.112
9	C	-0.077
10	H	0.092
11	C	-0.173
12	H	0.111
13	H	0.108
14	C	-0.169
15	H	0.098
16	H	0.092

	x	y	z	Total
	-1.831	0.782	-0.710	2.114
CHELPG
AIM
ESP

	x	y	z
x	11.814	-0.065	0.364
y	-0.065	11.374	0.229
z	0.364	0.229	9.701

<r²>	192.639
(<r²>)^1/2	13.879

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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