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	-594.766203
Energy at 298.15K	-594.777975
Nuclear repulsion energy	309.217428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3007	24.20
2	A	3128	3005	23.12
3	A	3109	2987	27.58
4	A	3098	2976	39.23
5	A	3086	2965	26.24
6	A	3070	2950	27.51
7	A	3054	2934	11.62
8	A	3049	2929	24.83
9	A	3041	2922	46.30
10	A	3036	2917	7.89
11	A	1518	1459	1.22
12	A	1512	1453	4.81
13	A	1504	1445	4.71
14	A	1500	1441	3.10
15	A	1497	1438	1.77
16	A	1426	1370	2.17
17	A	1387	1333	1.86
18	A	1365	1312	0.72
19	A	1330	1278	0.31
20	A	1307	1256	7.32
21	A	1290	1240	25.14
22	A	1242	1193	4.76
23	A	1204	1157	6.95
24	A	1159	1114	0.46
25	A	1109	1066	0.10
26	A	1078	1036	2.37
27	A	1040	999	4.32
28	A	1032	991	0.37
29	A	979	941	2.62
30	A	954	916	1.75
31	A	901	866	0.63
32	A	869	835	2.13
33	A	848	815	1.54
34	A	681	654	2.38
35	A	623	598	3.61
36	A	527	507	0.74
37	A	459	441	0.10
38	A	412	395	0.75
39	A	284	273	1.12
40	A	256	246	0.17
41	A	240	231	0.18
42	A	94	91	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-2.283	0.128	0.214
H2	-2.225	0.015	1.301
H3	-2.861	1.032	-0.012
H4	-2.835	-0.728	-0.186
S5	0.124	-1.305	-0.070
C6	1.679	-0.364	0.287
H7	2.513	-0.835	-0.238
H8	1.880	-0.405	1.362
C9	-0.888	0.230	-0.398
H10	-0.977	0.324	-1.486
C11	1.424	1.075	-0.179
H12	1.589	1.148	-1.260
H13	2.115	1.774	0.308
C14	-0.040	1.390	0.142
H15	-0.364	2.341	-0.295
H16	-0.176	1.462	1.229

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0942	1.0966	1.0940	2.8149	3.9928	4.9125	4.3503	1.5266	2.1524	3.8464	4.2664	4.6962	2.5746	2.9734	2.6925
H2	1.0942		1.7783	1.7706	3.0232	4.0514	5.0540	4.1266	2.1727	3.0692	4.0783	4.7315	4.7867	2.8299	3.3799	2.5097
H3	1.0966	1.7783		1.7680	3.7907	4.7591	5.6936	5.1403	2.1643	2.4938	4.2887	4.6227	5.0406	2.8479	2.8337	2.9892
H4	1.0940	1.7706	1.7680		3.0168	4.5534	5.3497	4.9727	2.1802	2.4997	4.6255	4.9236	5.5679	3.5221	3.9418	3.7241
S5	2.8149	3.0232	3.7907	3.0168		1.8523	2.4410	2.4380	1.8669	2.4229	2.7146	3.0947	3.6858	2.7077	3.6855	3.0714
C6	3.9928	4.0514	4.7591	4.5534	1.8523		1.0923	1.0937	2.7224	3.2672	1.5346	2.1655	2.1825	2.4601	3.4402	2.7682
H7	4.9125	5.0540	5.6936	5.3497	2.4410	1.0923		1.7733	3.5676	3.8843	2.2000	2.4152	2.6954	3.4077	4.2864	3.8288
H8	4.3503	4.1266	5.1403	4.9727	2.4380	1.0937	1.7733		3.3403	4.0991	2.1840	3.0607	2.4317	2.8968	3.9141	2.7798
C9	1.5266	2.1727	2.1643	2.1802	1.8669	2.7224	3.5676	3.3403		1.0959	2.4719	2.7785	3.4492	1.5350	2.1781	2.1615
H10	2.1524	3.0692	2.4938	2.4997	2.4229	3.2672	3.8843	4.0991	1.0959		2.8358	2.7044	3.8572	2.1596	2.4211	3.0507
C11	3.8464	4.0783	4.2887	4.6255	2.7146	1.5346	2.2000	2.1840	2.4719	2.8358		1.0963	1.0957	1.5314	2.1943	2.1658
H12	4.2664	4.7315	4.6227	4.9236	3.0947	2.1655	2.4152	3.0607	2.7785	2.7044	1.0963		1.7681	2.1624	2.4836	3.0670
H13	4.6962	4.7867	5.0406	5.5679	3.6858	2.1825	2.6954	2.4317	3.4492	3.8572	1.0957	1.7681		2.1945	2.6131	2.4882
C14	2.5746	2.8299	2.8479	3.5221	2.7077	2.4601	3.4077	2.8968	1.5350	2.1596	1.5314	2.1624	2.1945		1.0964	1.0977
H15	2.9734	3.3799	2.8337	3.9418	3.6855	3.4402	4.2864	3.9141	2.1781	2.4211	2.1943	2.4836	2.6131	1.0964		1.7696
H16	2.6925	2.5097	2.9892	3.7241	3.0714	2.7682	3.8288	2.7798	2.1615	3.0507	2.1658	3.0670	2.4882	1.0977	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.707	C1	C9	H10	109.224
C1	C9	C14	114.477	H2	C1	H3	108.521
H2	C1	H4	108.020	H2	C1	C9	110.915
H3	C1	H4	107.623	H3	C1	C9	110.111
H4	C1	C9	111.532	S5	C6	H7	109.253
S5	C6	H8	108.964	S5	C6	C11	106.168
S5	C9	H10	106.828	S5	C9	C14	105.071
C6	S5	C9	94.105	C6	C11	H12	109.666
C6	C11	H13	111.049	C6	C11	C14	106.716
H7	C6	H8	108.424	H7	C6	C11	112.663
H8	C6	C11	111.289	C9	C14	C11	107.434
C9	C14	H15	110.625	C9	C14	H16	109.246
H10	C9	C14	109.204	C11	C14	H15	112.172
C11	C14	H16	109.829	H12	C11	H13	107.526
H12	C11	C14	109.643	H13	C11	C14	112.236
H15	C14	H16	107.516

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

using model chemistry: B3LYP/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	-0.309
2	H	0.119
3	H	0.104
4	H	0.115
5	S	0.049
6	C	-0.325
7	H	0.132
8	H	0.132
9	C	-0.201
10	H	0.125
11	C	-0.189
12	H	0.111
13	H	0.103
14	C	-0.173
15	H	0.102
16	H	0.106

	x	y	z	Total
	0.358	2.101	0.016	2.131
CHELPG
AIM
ESP

	x	y	z
x	11.454	-0.126	0.276
y	-0.126	10.392	-0.025
z	0.276	-0.025	8.227

<r²>	205.663
(<r²>)^1/2	14.341

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

using model chemistry: B3LYP/6-31G**

States and conformations

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