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	-594.664744
Energy at 298.15K	-594.676636
Nuclear repulsion energy	314.702400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3006	14.37
2	A	3160	2999	26.62
3	A	3158	2998	19.53
4	A	3155	2995	18.68
5	A	3134	2975	24.52
6	A	3108	2950	8.90
7	A	3105	2947	54.06
8	A	3088	2932	33.00
9	A	3077	2921	18.75
10	A	3077	2921	11.01
11	A	1545	1467	5.22
12	A	1534	1456	1.61
13	A	1520	1443	4.10
14	A	1513	1436	5.96
15	A	1503	1427	3.87
16	A	1430	1358	11.84
17	A	1388	1317	4.81
18	A	1361	1292	0.85
19	A	1337	1269	3.57
20	A	1316	1249	5.40
21	A	1278	1213	15.31
22	A	1249	1185	3.80
23	A	1201	1140	2.18
24	A	1150	1092	0.18
25	A	1093	1038	0.78
26	A	1084	1029	1.19
27	A	1051	998	0.57
28	A	1015	963	1.68
29	A	979	929	0.29
30	A	950	902	0.35
31	A	918	871	3.04
32	A	872	828	0.97
33	A	822	780	1.32
34	A	734	697	5.36
35	A	708	672	2.50
36	A	614	583	1.42
37	A	498	473	0.08
38	A	372	353	0.13
39	A	347	330	0.10
40	A	253	240	0.13
41	A	191	181	0.33
42	A	116	110	2.61

Atom	x (Å)	y (Å)	z (Å)
S1	-1.450	-0.439	-0.265
C2	1.844	-0.317	-0.832
H3	1.144	-0.254	-1.670
H4	2.605	0.458	-0.963
H5	2.341	-1.288	-0.892
C6	-0.030	-1.151	0.645
H7	0.210	-2.128	0.221
H8	-0.302	-1.288	1.694
C9	1.120	-0.156	0.498
H10	1.834	-0.311	1.315
C11	-0.728	1.242	-0.315
H12	-1.482	1.970	-0.015
H13	-0.417	1.474	-1.336
C14	0.461	1.217	0.638
H15	0.107	1.347	1.665
H16	1.159	2.031	0.419

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3455	2.9569	4.2117	3.9360	1.8314	2.4185	2.4244	2.6963	3.6469	1.8302	2.4222	2.4232	2.6851	3.0564	3.6573
C2	3.3455		1.0938	1.0934	1.0930	2.5280	2.6575	3.4539	1.5237	2.1474	3.0518	4.1187	2.9285	2.5347	3.4673	2.7470
H3	2.9569	1.0938		1.7722	1.7633	2.7468	2.8222	3.8050	2.1713	3.0646	2.7532	3.8192	2.3529	2.8207	3.8423	3.0961
H4	4.2117	1.0934	1.7722		1.7674	3.4809	3.7183	4.3074	2.1720	2.5246	3.4847	4.4600	3.2106	2.7809	3.7329	2.5446
H5	3.9360	1.0930	1.7633	1.7674		2.8287	2.5466	3.6972	2.1696	2.4665	4.0193	5.0996	3.9292	3.4854	4.2980	3.7592
C6	1.8314	2.5280	2.7468	3.4809	2.8287		1.0917	1.0921	1.5279	2.1517	2.6714	3.5056	3.3114	2.4183	2.7024	3.4043
H7	2.4185	2.6575	2.8222	3.7183	2.5466	1.0917		1.7712	2.1900	2.6718	3.5394	4.4406	3.9743	3.3802	3.7652	4.2705
H8	2.4244	3.4539	3.8050	4.3074	3.6972	1.0921	1.7712		2.1751	2.3789	3.2583	3.8638	4.1012	2.8230	2.6670	3.8433
C9	2.6963	1.5237	2.1713	2.1720	2.1696	1.5279	2.1900	2.1751		1.0957	2.4555	3.3991	2.8956	1.5285	2.1552	2.1881
H10	3.6469	2.1474	3.0646	2.5246	2.4665	2.1517	2.6718	2.3789	1.0957		3.4102	4.2386	3.9091	2.1620	2.4189	2.5957
C11	1.8302	3.0518	2.7532	3.4847	4.0193	2.6714	3.5394	3.2583	2.4555	3.4102		1.0905	1.0922	1.5238	2.1514	2.1730
H12	2.4222	4.1187	3.8192	4.4600	5.0996	3.5056	4.4406	3.8638	3.3991	4.2386	1.0905		1.7678	2.1842	2.3951	2.6774
H13	2.4232	2.9285	2.3529	3.2106	3.9292	3.3114	3.9743	4.1012	2.8956	3.9091	1.0922	1.7678		2.1758	3.0492	2.4243
C14	2.6851	2.5347	2.8207	2.7809	3.4854	2.4183	3.3802	2.8230	1.5285	2.1620	1.5238	2.1842	2.1758		1.0943	1.0943
H15	3.0564	3.4673	3.8423	3.7329	4.2980	2.7024	3.7652	2.6670	2.1552	2.4189	2.1514	2.3951	3.0492	1.0943		1.7676
H16	3.6573	2.7470	3.0961	2.5446	3.7592	3.4043	4.2705	3.8433	2.1881	2.5957	2.1730	2.6774	2.4243	1.0943	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.026	S1	C6	H8	109.433
S1	C6	C9	106.415	S1	C11	H12	109.434
S1	C11	H13	109.425	S1	C11	C14	106.005
C2	C9	C6	111.872	C2	C9	H10	109.037
C2	C9	C14	112.289	H3	C2	H4	108.241
H3	C2	H5	107.484	H3	C2	C9	111.035
H4	C2	H5	107.873	H4	C2	C9	111.114
H5	C2	C9	110.946	C6	S1	C11	93.703
C6	C9	H10	109.085	C6	C9	C14	104.599
H7	C6	H8	108.397	H7	C6	C9	112.371
H8	C6	C9	111.145	C9	C14	C11	107.116
C9	C14	H15	109.398	C9	C14	H16	112.016
H10	C9	C14	109.857	C11	C14	H15	109.421
C11	C14	H16	111.130	H12	C11	H13	108.178
H12	C11	C14	112.264	H13	C11	C14	111.491
H15	C14	H16	107.737

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

using model chemistry: B1B95/6-31G*

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	0.082
2	C	-0.489
3	H	0.180
4	H	0.162
5	H	0.166
6	C	-0.457
7	H	0.194
8	H	0.192
9	C	-0.152
10	H	0.165
11	C	-0.469
12	H	0.198
13	H	0.193
14	C	-0.308
15	H	0.174
16	H	0.169

	x	y	z	Total
	1.920	0.811	0.729	2.208
CHELPG
AIM
ESP

	x	y	z
x	10.362	0.058	0.313
y	0.058	10.003	-0.207
z	0.313	-0.207	8.572

<r²>	191.589
(<r²>)^1/2	13.842

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

using model chemistry: B1B95/6-31G*

States and conformations

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