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	-594.280676
Energy at 298.15K	-594.292352
Nuclear repulsion energy	310.964899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3015	13.19
2	A	3063	3012	27.32
3	A	3059	3009	29.70
4	A	3056	3005	9.37
5	A	3033	2983	25.18
6	A	3007	2957	6.55
7	A	3004	2955	54.55
8	A	2988	2939	30.02
9	A	2984	2935	25.61
10	A	2972	2923	9.86
11	A	1492	1467	5.63
12	A	1485	1461	1.48
13	A	1473	1449	6.12
14	A	1465	1441	2.49
15	A	1456	1432	4.24
16	A	1388	1365	10.57
17	A	1342	1320	6.33
18	A	1312	1291	1.11
19	A	1285	1264	4.03
20	A	1268	1247	6.51
21	A	1227	1207	9.99
22	A	1207	1187	8.30
23	A	1155	1136	1.61
24	A	1111	1093	0.10
25	A	1058	1040	0.88
26	A	1046	1028	1.44
27	A	1023	1006	0.42
28	A	980	964	1.92
29	A	944	929	0.27
30	A	916	901	0.41
31	A	884	869	3.35
32	A	842	828	1.03
33	A	790	777	1.41
34	A	703	691	5.41
35	A	672	661	2.48
36	A	592	582	1.06
37	A	482	474	0.13
38	A	370	364	0.17
39	A	343	338	0.14
40	A	225	221	0.09
41	A	190	187	0.29
42	A	109	108	2.62

Atom	x (Å)	y (Å)	z (Å)
S1	-1.476	-0.450	-0.264
C2	1.895	-0.312	-0.823
H3	1.215	-0.249	-1.690
H4	2.667	0.470	-0.933
H5	2.399	-1.293	-0.867
C6	-0.021	-1.166	0.635
H7	0.228	-2.144	0.191
H8	-0.292	-1.324	1.693
C9	1.130	-0.150	0.499
H10	1.836	-0.299	1.339
C11	-0.751	1.254	-0.316
H12	-1.515	1.984	-0.003
H13	-0.451	1.491	-1.351
C14	0.457	1.232	0.633
H15	0.109	1.370	1.673
H16	1.158	2.055	0.402

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4200	3.0528	4.2964	4.0118	1.8549	2.4453	2.4490	2.7324	3.6832	1.8534	2.4482	2.4493	2.7151	3.0951	3.6958
C2	3.4200		1.1038	1.1040	1.1037	2.5547	2.6768	3.4834	1.5358	2.1622	3.1159	4.1911	3.0054	2.5628	3.4990	2.7647
H3	3.0528	1.1038		1.7881	1.7796	2.7889	2.8468	3.8565	2.1933	3.0924	2.8311	3.9097	2.4332	2.8575	3.8928	3.1129
H4	4.2964	1.1040	1.7881		1.7838	3.5156	3.7478	4.3432	2.1900	2.5378	3.5601	4.5430	3.3073	2.8131	3.7600	2.5632
H5	4.0118	1.1037	1.7796	1.7838		2.8516	2.5616	3.7147	2.1874	2.4842	4.0882	5.1768	4.0131	3.5206	4.3341	3.7890
C6	1.8549	2.5547	2.7889	3.5156	2.8516		1.1026	1.1032	1.5415	2.1671	2.7014	3.5442	3.3452	2.4452	2.7434	3.4380
H7	2.4453	2.6768	2.8468	3.7478	2.5616	1.1026		1.7892	2.2108	2.7041	3.5727	4.4846	4.0062	3.4125	3.8158	4.3061
H8	2.4490	3.4834	3.8565	4.3432	3.7147	1.1032	1.7892		2.1964	2.3882	3.3003	3.9128	4.1487	2.8659	2.7232	3.8962
C9	2.7324	1.5358	2.1933	2.1900	2.1874	1.5415	2.2108	2.1964		1.1073	2.4845	3.4348	2.9350	1.5424	2.1744	2.2068
H10	3.6832	2.1622	3.0924	2.5378	2.4842	2.1671	2.7041	2.3882	1.1073		3.4413	4.2707	3.9585	2.1779	2.4246	2.6224
C11	1.8534	3.1159	2.8311	3.5601	4.0882	2.7014	3.5727	3.3003	2.4845	3.4413		1.1015	1.1031	1.5360	2.1696	2.1907
H12	2.4482	4.1911	3.9097	4.5430	5.1768	3.5442	4.4846	3.9128	3.4348	4.2707	1.1015		1.7862	2.2040	2.4129	2.7041
H13	2.4493	3.0054	2.4332	3.3073	4.0131	3.3452	4.0062	4.1487	2.9350	3.9585	1.1031	1.7862		2.1971	3.0774	2.4456
C14	2.7151	2.5628	2.8575	2.8131	3.5206	2.4452	3.4125	2.8659	1.5424	2.1779	1.5360	2.2040	2.1971		1.1051	1.1054
H15	3.0951	3.4990	3.8928	3.7600	4.3341	2.7434	3.8158	2.7232	2.1744	2.4246	2.1696	2.4129	3.0774	1.1051		1.7839
H16	3.6958	2.7647	3.1129	2.5632	3.7890	3.4380	4.3061	3.8962	2.2068	2.6224	2.1907	2.7041	2.4456	1.1054	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.874	S1	C6	H8	109.111
S1	C6	C9	106.759	S1	C11	H12	109.236
S1	C11	H13	109.238	S1	C11	C14	106.087
C2	C9	C6	112.229	C2	C9	H10	108.703
C2	C9	C14	112.726	H3	C2	H4	108.177
H3	C2	H5	107.442	H3	C2	C9	111.340
H4	C2	H5	107.795	H4	C2	C9	111.058
H5	C2	C9	110.871	C6	S1	C11	93.518
C6	C9	H10	108.689	C6	C9	C14	104.913
H7	C6	H8	108.413	H7	C6	C9	112.402
H8	C6	C9	111.211	C9	C14	C11	107.621
C9	C14	H15	109.323	C9	C14	H16	111.852
H10	C9	C14	109.463	C11	C14	H15	109.385
C11	C14	H16	111.022	H12	C11	H13	108.232
H12	C11	C14	112.317	H13	C11	C14	111.669
H15	C14	H16	107.615

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.069
2	C	-0.486
3	H	0.178
4	H	0.157
5	H	0.160
6	C	-0.442
7	H	0.185
8	H	0.184
9	C	-0.114
10	H	0.151
11	C	-0.449
12	H	0.189
13	H	0.186
14	C	-0.290
15	H	0.164
16	H	0.158

	x	y	z	Total
	1.953	0.826	0.703	2.234
CHELPG
AIM
ESP

	x	y	z
x	10.803	0.071	0.336
y	0.071	10.334	-0.198
z	0.336	-0.198	8.793

<r²>	196.338
(<r²>)^1/2	14.012

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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