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	-594.295814
Energy at 298.15K	-594.307439
Nuclear repulsion energy	308.812878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3032	21.80
2	A	3066	3024	16.09
3	A	3057	3015	21.58
4	A	3041	2999	29.87
5	A	3030	2988	23.96
6	A	3003	2962	27.39
7	A	2988	2947	24.76
8	A	2986	2945	14.60
9	A	2979	2939	36.06
10	A	2974	2933	12.12
11	A	1465	1445	2.53
12	A	1462	1442	4.37
13	A	1452	1432	5.32
14	A	1446	1426	4.01
15	A	1442	1422	2.63
16	A	1372	1353	3.51
17	A	1338	1320	1.74
18	A	1317	1299	0.45
19	A	1278	1261	0.21
20	A	1259	1241	6.37
21	A	1245	1228	22.14
22	A	1201	1185	4.93
23	A	1163	1147	8.48
24	A	1126	1111	0.38
25	A	1081	1066	0.28
26	A	1044	1030	2.28
27	A	1016	1002	1.56
28	A	1009	995	3.68
29	A	947	934	3.15
30	A	930	917	1.73
31	A	886	874	0.89
32	A	844	832	2.22
33	A	831	820	2.02
34	A	670	661	1.85
35	A	613	604	3.09
36	A	512	505	0.84
37	A	446	440	0.14
38	A	401	396	0.82
39	A	276	272	1.21
40	A	253	250	0.19
41	A	237	233	0.19
42	A	94	92	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.284	0.128	0.212
H2	-2.224	0.011	1.306
H3	-2.866	1.039	-0.013
H4	-2.840	-0.731	-0.193
S5	0.122	-1.304	-0.070
C6	1.679	-0.366	0.288
H7	2.520	-0.844	-0.238
H8	1.879	-0.402	1.371
C9	-0.887	0.233	-0.399
H10	-0.973	0.332	-1.496
C11	1.426	1.074	-0.184
H12	1.580	1.140	-1.275
H13	2.127	1.778	0.295
C14	-0.037	1.389	0.149
H15	-0.367	2.352	-0.279
H16	-0.168	1.447	1.245

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1021	1.1041	1.1015	2.8138	3.9938	4.9210	4.3539	1.5276	2.1624	3.8481	4.2616	4.7100	2.5771	2.9760	2.6986
H2	1.1021		1.7914	1.7827	3.0211	4.0513	5.0614	4.1251	2.1780	3.0855	4.0831	4.7340	4.8043	2.8326	3.3823	2.5089
H3	1.1041	1.7914		1.7797	3.7974	4.7663	5.7094	5.1489	2.1711	2.5064	4.2949	4.6225	5.0570	2.8553	2.8348	3.0045
H4	1.1015	1.7827	1.7797		3.0198	4.5595	5.3614	4.9833	2.1880	2.5131	4.6322	4.9206	5.5870	3.5318	3.9534	3.7359
S5	2.8138	3.0211	3.7974	3.0198		1.8526	2.4471	2.4451	1.8677	2.4308	2.7140	3.0906	3.6949	2.7064	3.6943	3.0635
C6	3.9938	4.0513	4.7663	4.5595	1.8526		1.1007	1.1024	2.7228	3.2710	1.5357	2.1726	2.1898	2.4577	3.4485	2.7598
H7	4.9210	5.0614	5.7094	5.3614	2.4471	1.1007		1.7870	3.5763	3.8937	2.2082	2.4278	2.7037	3.4158	4.3066	3.8307
H8	4.3539	4.1251	5.1489	4.9833	2.4451	1.1024	1.7870		3.3451	4.1103	2.1915	3.0778	2.4436	2.8936	3.9185	2.7624
C9	1.5276	2.1780	2.1711	2.1880	1.8677	2.7228	3.5763	3.3451		1.1050	2.4702	2.7709	3.4578	1.5362	2.1851	2.1669
H10	2.1624	3.0855	2.5064	2.5131	2.4308	3.2710	3.8937	4.1103	1.1050		2.8326	2.6865	3.8614	2.1678	2.4348	3.0671
C11	3.8481	4.0831	4.2949	4.6322	2.7140	1.5357	2.2082	2.1915	2.4702	2.8326		1.1044	1.1036	1.5324	2.2039	2.1734
H12	4.2616	4.7340	4.6225	4.9206	3.0906	2.1726	2.4278	3.0778	2.7709	2.6865	1.1044		1.7816	2.1689	2.5008	3.0832
H13	4.7100	4.8043	5.0570	5.5870	3.6949	2.1898	2.7037	2.4436	3.4578	3.8614	1.1036	1.7816		2.2036	2.6235	2.5065
C14	2.5771	2.8326	2.8553	3.5318	2.7064	2.4577	3.4158	2.8936	1.5362	2.1678	1.5324	2.1689	2.2036		1.1043	1.1060
H15	2.9760	3.3823	2.8348	3.9534	3.6943	3.4485	4.3066	3.9185	2.1851	2.4348	2.2039	2.5008	2.6235	1.1043		1.7834
H16	2.6986	2.5089	3.0045	3.7359	3.0635	2.7598	3.8307	2.7624	2.1669	3.0671	2.1734	3.0832	2.5065	1.1060	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.546	C1	C9	H10	109.399
C1	C9	C14	114.522	H2	C1	H3	108.582
H2	C1	H4	108.000	H2	C1	C9	110.793
H3	C1	H4	107.590	H3	C1	C9	110.133
H4	C1	C9	111.627	S5	C6	H7	109.246
S5	C6	H8	109.016	S5	C6	C11	106.073
S5	C9	H10	106.892	S5	C9	C14	104.910
C6	S5	C9	94.086	C6	C11	H12	109.679
C6	C11	H13	111.077	C6	C11	C14	106.460
H7	C6	H8	108.409	H7	C6	C11	112.729
H8	C6	C11	111.287	C9	C14	C11	107.221
C9	C14	H15	110.633	C9	C14	H16	109.113
H10	C9	C14	109.234	C11	C14	H15	112.390
C11	C14	H16	109.874	H12	C11	H13	107.586
H12	C11	C14	109.618	H13	C11	C14	112.414
H15	C14	H16	107.583

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

using model chemistry: PBEPBE/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	C	-0.356
2	H	0.135
3	H	0.121
4	H	0.133
5	S	0.066
6	C	-0.370
7	H	0.150
8	H	0.150
9	C	-0.240
10	H	0.145
11	C	-0.226
12	H	0.130
13	H	0.122
14	C	-0.205
15	H	0.120
16	H	0.125

	x	y	z	Total
	0.355	2.107	0.016	2.136
CHELPG
AIM
ESP

	x	y	z
x	11.776	-0.123	0.255
y	-0.123	10.663	-0.022
z	0.255	-0.022	8.403

<r²>	205.830
(<r²>)^1/2	14.347

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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