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	-594.739977
Energy at 298.15K	-594.752235
Nuclear repulsion energy	312.971996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	2994	18.72
2	A	3090	2967	60.31
3	A	3081	2958	47.17
4	A	3044	2922	24.51
5	A	3036	2915	24.95
6	A	3023	2902	22.67
7	A	1483	1424	4.06
8	A	1469	1411	12.54
9	A	1458	1399	11.10
10	A	1379	1324	0.50
11	A	1336	1283	5.05
12	A	1268	1217	0.77
13	A	1239	1190	7.23
14	A	1080	1037	3.22
15	A	1037	996	1.09
16	A	979	940	9.83
17	A	836	803	4.72
18	A	826	793	1.10
19	A	670	643	4.10
20	A	479	460	0.71
21	A	349	335	0.47
22	A	334	321	0.02
23	A	174	167	1.78
24	A	3119	2995	11.97
25	A	3083	2960	21.85
26	A	3046	2924	14.78
27	A	3036	2915	48.36
28	A	1463	1405	4.60
29	A	1453	1395	1.45
30	A	1386	1331	0.04
31	A	1365	1311	0.14
32	A	1297	1245	12.51
33	A	1287	1235	5.72
34	A	1167	1121	0.10
35	A	1108	1064	0.23
36	A	1094	1051	0.69
37	A	953	915	0.89
38	A	905	869	3.93
39	A	792	761	0.18
40	A	698	671	0.30
41	A	392	376	0.22
42	A	231	222	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.767	-1.294	0.000
C2	0.818	1.509	0.000
C3	0.145	1.002	1.272
C4	0.145	1.002	-1.272
C5	0.145	-0.515	1.364
C6	0.145	-0.515	-1.364
H7	0.823	2.602	0.000
H8	1.868	1.193	0.000
H9	1.168	-0.903	1.370
H10	1.168	-0.903	-1.370
H11	0.660	1.411	2.147
H12	0.660	1.411	-2.147
H13	-0.888	1.359	1.308
H14	-0.888	1.359	-1.308
H15	-0.343	-0.857	-2.277
H16	-0.343	-0.857	2.277

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2202	2.7789	2.7789	1.8163	1.8163	4.2080	3.6237	2.4030	2.4030	3.7369	3.7369	2.9609	2.9609	2.3567	2.3567
C2	3.2202		1.5253	1.5253	2.5321	2.5321	1.0926	1.0968	2.7964	2.7964	2.1551	2.1551	2.1550	2.1550	3.4832	3.4832
C3	2.7789	1.5253		2.5434	1.5203	3.0413	2.1531	2.1498	2.1648	3.4141	1.0947	3.4814	1.0940	2.8022	4.0359	2.1695
C4	2.7789	1.5253	2.5434		3.0413	1.5203	2.1531	2.1498	3.4141	2.1648	3.4814	1.0947	2.8022	1.0940	2.1695	4.0359
C5	1.8163	2.5321	1.5203	3.0413		2.7280	3.4694	2.7837	1.0940	2.9450	2.1423	4.0378	2.1412	3.4239	3.6894	1.0904
C6	1.8163	2.5321	3.0413	1.5203	2.7280		3.4694	2.7837	2.9450	1.0940	4.0378	2.1423	3.4239	2.1412	1.0904	3.6894
H7	4.2080	1.0926	2.1531	2.1531	3.4694	3.4694		1.7535	3.7790	3.7790	2.4605	2.4605	2.4870	2.4870	4.3024	4.3024
H8	3.6237	1.0968	2.1498	2.1498	2.7837	2.7837	1.7535		2.6007	2.6007	2.4733	2.4733	3.0555	3.0555	3.7790	3.7790
H9	2.4030	2.7964	2.1648	3.4141	1.0940	2.9450	3.7790	2.6007		2.7405	2.4936	4.2410	3.0578	4.0647	3.9482	1.7631
H10	2.4030	2.7964	3.4141	2.1648	2.9450	1.0940	3.7790	2.6007	2.7405		4.2410	2.4936	4.0647	3.0578	1.7631	3.9482
H11	3.7369	2.1551	1.0947	3.4814	2.1423	4.0378	2.4605	2.4733	2.4936	4.2410		4.2941	1.7613	3.7867	5.0719	2.4839
H12	3.7369	2.1551	3.4814	1.0947	4.0378	2.1423	2.4605	2.4733	4.2410	2.4936	4.2941		3.7867	1.7613	2.4839	5.0719
H13	2.9609	2.1550	1.0940	2.8022	2.1412	3.4239	2.4870	3.0555	3.0578	4.0647	1.7613	3.7867		2.6167	4.2501	2.4795
H14	2.9609	2.1550	2.8022	1.0940	3.4239	2.1412	2.4870	3.0555	4.0647	3.0578	3.7867	1.7613	2.6167		2.4795	4.2501
H15	2.3567	3.4832	4.0359	2.1695	3.6894	1.0904	4.3024	3.7790	3.9482	1.7631	5.0719	2.4839	4.2501	2.4795		4.5537
H16	2.3567	3.4832	2.1695	4.0359	1.0904	3.6894	4.3024	3.7790	1.7631	3.9482	2.4839	5.0719	2.4795	4.2501	4.5537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.484	S1	C5	H9	108.773
S1	C5	H16	105.615	S1	C6	C4	112.484
S1	C6	H10	108.773	S1	C6	H15	105.615
C2	C3	C5	112.487	C2	C3	H11	109.589
C2	C3	H13	109.628	C2	C4	C6	112.487
C2	C4	H12	109.589	C2	C4	H14	109.628
C3	C2	C4	112.971	C3	C2	H7	109.555
C3	C2	H8	109.056	C3	C5	H9	110.743
C3	C5	H16	111.342	C4	C2	H7	109.555
C4	C2	H8	109.056	C4	C6	H10	110.743
C4	C6	H15	111.342	C5	S1	C6	97.350
C5	C3	H11	108.933	C5	C3	H13	108.887
C6	C4	H12	108.933	C6	C4	H14	108.887
H7	C2	H8	106.434	H9	C5	H16	107.638
H10	C6	H15	107.638	H11	C3	H13	107.170
H12	C4	H14	107.170

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

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	0.083
2	C	-0.258
3	C	-0.241
4	C	-0.241
5	C	-0.423
6	C	-0.423
7	H	0.136
8	H	0.129
9	H	0.164
10	H	0.164
11	H	0.133
12	H	0.133
13	H	0.150
14	H	0.150
15	H	0.171
16	H	0.171

	x	y	z	Total
	1.310	1.426	0.000	1.936
CHELPG
AIM
ESP

	x	y	z
x	9.528	1.182	0.000
y	1.182	10.863	0.000
z	0.000	0.000	11.568

<r²>	195.466
(<r²>)^1/2	13.981

All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

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

States and conformations

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)