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	-594.725900
Energy at 298.15K	-594.737744
Nuclear repulsion energy	311.248596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3011	24.48
2	A	3162	3009	13.47
3	A	3148	2995	22.90
4	A	3136	2984	30.00
5	A	3125	2973	24.07
6	A	3098	2948	28.02
7	A	3083	2933	12.95
8	A	3080	2930	23.53
9	A	3069	2920	41.73
10	A	3066	2917	7.66
11	A	1520	1446	1.44
12	A	1514	1440	6.14
13	A	1504	1431	5.88
14	A	1500	1427	4.35
15	A	1496	1423	3.61
16	A	1427	1357	4.46
17	A	1394	1327	1.33
18	A	1370	1303	0.40
19	A	1330	1266	0.10
20	A	1314	1251	4.79
21	A	1297	1234	24.29
22	A	1251	1190	4.73
23	A	1215	1156	6.46
24	A	1174	1117	0.58
25	A	1123	1069	0.14
26	A	1088	1035	2.27
27	A	1053	1002	0.71
28	A	1050	999	4.52
29	A	982	934	3.32
30	A	966	920	2.05
31	A	917	873	0.89
32	A	874	831	2.25
33	A	862	820	2.14
34	A	708	674	1.82
35	A	649	618	2.81
36	A	531	505	0.78
37	A	464	442	0.08
38	A	414	394	0.72
39	A	286	272	1.11
40	A	259	246	0.18
41	A	244	232	0.20
42	A	95	90	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-2.268	0.128	0.210
H2	-2.210	0.009	1.295
H3	-2.843	1.033	-0.012
H4	-2.821	-0.723	-0.194
S5	0.119	-1.291	-0.069
C6	1.665	-0.369	0.284
H7	2.497	-0.843	-0.239
H8	1.867	-0.407	1.358
C9	-0.878	0.229	-0.397
H10	-0.965	0.329	-1.484
C11	1.419	1.065	-0.180
H12	1.575	1.133	-1.262
H13	2.115	1.759	0.299
C14	-0.035	1.380	0.147
H15	-0.361	2.334	-0.280
H16	-0.167	1.441	1.234

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0928	1.0947	1.0924	2.7910	3.9647	4.8834	4.3245	1.5197	2.1465	3.8238	4.2364	4.6772	2.5607	2.9566	2.6808
H2	1.0928		1.7764	1.7681	2.9957	4.0219	5.0230	4.0984	2.1637	3.0614	4.0565	4.7037	4.7700	2.8149	3.3615	2.4951
H3	1.0947	1.7764		1.7657	3.7651	4.7297	5.6639	5.1118	2.1572	2.4874	4.2648	4.5923	5.0199	2.8333	2.8145	2.9795
H4	1.0924	1.7681	1.7657		2.9970	4.5250	5.3193	4.9481	2.1728	2.4935	4.6013	4.8901	5.5467	3.5072	3.9247	3.7103
S5	2.7910	2.9957	3.7651	2.9970		1.8341	2.4256	2.4231	1.8471	2.4089	2.6927	3.0694	3.6636	2.6843	3.6626	3.0405
C6	3.9647	4.0219	4.7297	4.5250	1.8341		1.0912	1.0928	2.6997	3.2449	1.5272	2.1580	2.1755	2.4430	3.4247	2.7450
H7	4.8834	5.0230	5.6639	5.3193	2.4256	1.0912		1.7709	3.5446	3.8609	2.1918	2.4085	2.6845	3.3914	4.2732	3.8057
H8	4.3245	4.0984	5.1118	4.9481	2.4231	1.0928	1.7709		3.3194	4.0786	2.1755	3.0531	2.4239	2.8771	3.8936	2.7512
C9	1.5197	2.1637	2.1572	2.1728	1.8471	2.6997	3.5446	3.3194		1.0952	2.4540	2.7544	3.4329	1.5273	2.1709	2.1530
H10	2.1465	3.0614	2.4874	2.4935	2.4089	3.2449	3.8609	4.0786	1.0952		2.8144	2.6733	3.8349	2.1514	2.4146	3.0429
C11	3.8238	4.0565	4.2648	4.6013	2.6927	1.5272	2.1918	2.1755	2.4540	2.8144		1.0950	1.0940	1.5235	2.1884	2.1582
H12	4.2364	4.7037	4.5923	4.8901	3.0694	2.1580	2.4085	3.0531	2.7544	2.6733	1.0950		1.7665	2.1542	2.4808	3.0596
H13	4.6772	4.7700	5.0199	5.5467	3.6636	2.1755	2.6845	2.4239	3.4329	3.8349	1.0940	1.7665		2.1883	2.6068	2.4863
C14	2.5607	2.8149	2.8333	3.5072	2.6843	2.4430	3.3914	2.8771	1.5273	2.1514	1.5235	2.1542	2.1883		1.0948	1.0965
H15	2.9566	3.3615	2.8145	3.9247	3.6626	3.4247	4.2732	3.8936	2.1709	2.4146	2.1884	2.4808	2.6068	1.0948		1.7685
H16	2.6808	2.4951	2.9795	3.7103	3.0405	2.7450	3.8057	2.7512	2.1530	3.0429	2.1582	3.0596	2.4863	1.0965	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.623	C1	C9	H10	109.273
C1	C9	C14	114.364	H2	C1	H3	108.592
H2	C1	H4	108.021	H2	C1	C9	110.774
H3	C1	H4	107.669	H3	C1	C9	110.144
H4	C1	C9	111.530	S5	C6	H7	109.389
S5	C6	H8	109.125	S5	C6	C11	106.114
S5	C9	H10	107.132	S5	C9	C14	105.012
C6	S5	C9	94.340	C6	C11	H12	109.669
C6	C11	H13	111.111	C6	C11	C14	106.418
H7	C6	H8	108.355	H7	C6	C11	112.602
H8	C6	C11	111.190	C9	C14	C11	107.101
C9	C14	H15	110.690	C9	C14	H16	109.184
H10	C9	C14	109.133	C11	C14	H15	112.368
C11	C14	H16	109.855	H12	C11	H13	107.605
H12	C11	C14	109.620	H13	C11	C14	112.410
H15	C14	H16	107.619

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

using model chemistry: mPW1PW91/6-31G**

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	-0.385
2	H	0.146
3	H	0.133
4	H	0.145
5	S	0.085
6	C	-0.403
7	H	0.164
8	H	0.163
9	C	-0.274
10	H	0.161
11	C	-0.257
12	H	0.144
13	H	0.138
14	C	-0.236
15	H	0.137
16	H	0.139

	x	y	z	Total
	0.372	2.135	0.016	2.168
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	203.021
(<r²>)^1/2	14.249

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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