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	-594.739241
Energy at 298.15K	-594.751136
Nuclear repulsion energy	314.939639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3012	16.61
2	A	3131	3006	15.33
3	A	3125	3000	30.50
4	A	3122	2997	26.27
5	A	3103	2979	28.52
6	A	3079	2956	5.65
7	A	3077	2954	59.25
8	A	3059	2937	35.53
9	A	3048	2926	6.21
10	A	3046	2925	25.56
11	A	1512	1452	5.74
12	A	1501	1441	1.35
13	A	1486	1426	5.85
14	A	1480	1421	5.97
15	A	1470	1411	4.86
16	A	1401	1345	12.22
17	A	1365	1311	4.11
18	A	1338	1284	2.24
19	A	1316	1264	3.02
20	A	1297	1245	6.69
21	A	1259	1209	15.54
22	A	1232	1183	4.23
23	A	1184	1137	1.79
24	A	1134	1089	0.39
25	A	1080	1037	1.49
26	A	1069	1026	1.02
27	A	1039	997	0.53
28	A	1002	962	2.33
29	A	966	927	0.16
30	A	938	900	0.34
31	A	907	871	4.87
32	A	862	827	0.90
33	A	815	782	1.44
34	A	724	695	5.69
35	A	697	669	2.41
36	A	609	584	1.42
37	A	495	475	0.08
38	A	370	355	0.13
39	A	344	330	0.13
40	A	258	248	0.11
41	A	186	178	0.26
42	A	116	111	2.13

Atom	x (Å)	y (Å)	z (Å)
S1	-1.449	-0.437	-0.265
C2	1.837	-0.318	-0.835
H3	1.131	-0.266	-1.667
H4	2.588	0.463	-0.975
H5	2.343	-1.283	-0.893
C6	-0.029	-1.152	0.647
H7	0.208	-2.126	0.219
H8	-0.305	-1.285	1.693
C9	1.120	-0.157	0.499
H10	1.835	-0.310	1.313
C11	-0.722	1.244	-0.316
H12	-1.478	1.968	-0.016
H13	-0.411	1.469	-1.336
C14	0.462	1.215	0.640
H15	0.104	1.341	1.665
H16	1.163	2.026	0.427

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3375	2.9408	4.1966	3.9356	1.8333	2.4150	2.4211	2.6944	3.6455	1.8317	2.4177	2.4205	2.6831	3.0493	3.6559
C2	3.3375		1.0923	1.0919	1.0915	2.5250	2.6527	3.4524	1.5235	2.1482	3.0429	4.1090	2.9150	2.5331	3.4650	2.7461
H3	2.9408	1.0923		1.7705	1.7611	2.7354	2.8046	3.7931	2.1685	3.0620	2.7456	3.8104	2.3447	2.8218	3.8389	3.1048
H4	4.1966	1.0919	1.7705		1.7650	3.4764	3.7138	4.3063	2.1710	2.5295	3.4646	4.4404	3.1839	2.7739	3.7296	2.5379
H5	3.9356	1.0915	1.7611	1.7650		2.8309	2.5506	3.7017	2.1685	2.4641	4.0142	5.0928	3.9185	3.4828	4.2946	3.7533
C6	1.8333	2.5250	2.7354	3.4764	2.8309		1.0898	1.0901	1.5264	2.1503	2.6737	3.5035	3.3093	2.4172	2.6961	3.4011
H7	2.4150	2.6527	2.8046	3.7138	2.5506	1.0898		1.7732	2.1875	2.6721	3.5364	4.4335	3.9658	3.3769	3.7579	4.2654
H8	2.4211	3.4524	3.7931	4.3063	3.7017	1.0901	1.7732		2.1743	2.3821	3.2564	3.8571	4.0955	2.8189	2.6577	3.8365
C9	2.6944	1.5235	2.1685	2.1710	2.1685	1.5264	2.1875	2.1743		1.0943	2.4535	3.3954	2.8907	1.5282	2.1531	2.1849
H10	3.6455	2.1482	3.0620	2.5295	2.4641	2.1503	2.6721	2.3821	1.0943		3.4070	4.2346	3.9023	2.1597	2.4180	2.5875
C11	1.8317	3.0429	2.7456	3.4646	4.0142	2.6737	3.5364	3.2564	2.4535	3.4070		1.0885	1.0904	1.5223	2.1486	2.1720
H12	2.4177	4.1090	3.8104	4.4404	5.0928	3.5035	4.4335	3.8571	3.3954	4.2346	1.0885		1.7690	2.1819	2.3923	2.6782
H13	2.4205	2.9150	2.3447	3.1839	3.9185	3.3093	3.9658	4.0955	2.8907	3.9023	1.0904	1.7690		2.1753	3.0478	2.4280
C14	2.6831	2.5331	2.8218	2.7739	3.4828	2.4172	3.3769	2.8189	1.5282	2.1597	1.5223	2.1819	2.1753		1.0929	1.0928
H15	3.0493	3.4650	3.8389	3.7296	4.2946	2.6961	3.7579	2.6577	2.1531	2.4180	2.1486	2.3923	3.0478	1.0929		1.7668
H16	3.6559	2.7461	3.1048	2.5379	3.7533	3.4011	4.2654	3.8365	2.1849	2.5875	2.1720	2.6782	2.4280	1.0928	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.735	S1	C6	H8	109.165
S1	C6	C9	106.278	S1	C11	H12	109.106
S1	C11	H13	109.219	S1	C11	C14	105.889
C2	C9	C6	111.766	C2	C9	H10	109.194
C2	C9	C14	112.211	H3	C2	H4	108.310
H3	C2	H5	107.497	H3	C2	C9	110.913
H4	C2	H5	107.874	H4	C2	C9	111.137
H5	C2	C9	110.966	C6	S1	C11	93.691
C6	C9	H10	109.166	C6	C9	C14	104.624
H7	C6	H8	108.858	H7	C6	C9	112.399
H8	C6	C9	111.312	C9	C14	C11	107.088
C9	C14	H15	109.337	C9	C14	H16	111.869
H10	C9	C14	109.773	C11	C14	H15	109.397
C11	C14	H16	111.251	H12	C11	H13	108.555
H12	C11	C14	112.322	H13	C11	C14	111.669
H15	C14	H16	107.873

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

using model chemistry: B1B95/6-311G**

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	0.068
2	C	-0.299
3	H	0.141
4	H	0.125
5	H	0.128
6	C	-0.361
7	H	0.166
8	H	0.173
9	C	-0.274
10	H	0.147
11	C	-0.389
12	H	0.172
13	H	0.170
14	C	-0.260
15	H	0.153
16	H	0.141

	x	y	z	Total
	1.934	0.798	0.713	2.210
CHELPG
AIM
ESP

	x	y	z
x	11.421	0.158	0.441
y	0.158	10.880	-0.243
z	0.441	-0.243	9.172

<r²>	191.679
(<r²>)^1/2	13.845

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

using model chemistry: B1B95/6-311G**

States and conformations

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