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	-594.637028
Energy at 298.15K	-594.649302
Nuclear repulsion energy	311.292720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	2990	21.75
2	A	3100	2966	59.47
3	A	3087	2954	40.59
4	A	3055	2923	21.50
5	A	3044	2913	24.39
6	A	3032	2901	20.57
7	A	1518	1452	2.23
8	A	1503	1438	11.49
9	A	1491	1427	9.13
10	A	1399	1338	1.08
11	A	1356	1297	6.73
12	A	1283	1227	0.97
13	A	1256	1202	7.52
14	A	1095	1047	2.63
15	A	1041	996	0.62
16	A	988	945	9.29
17	A	843	807	5.18
18	A	833	797	0.95
19	A	667	639	3.97
20	A	499	477	0.73
21	A	356	341	0.73
22	A	344	329	0.03
23	A	176	168	2.07
24	A	3127	2991	11.35
25	A	3093	2959	19.44
26	A	3057	2924	21.83
27	A	3044	2913	45.93
28	A	1497	1432	3.94
29	A	1486	1422	0.84
30	A	1404	1343	0.20
31	A	1383	1323	0.22
32	A	1316	1259	18.44
33	A	1302	1245	3.26
34	A	1180	1129	0.02
35	A	1116	1067	0.65
36	A	1103	1055	0.32
37	A	954	913	0.32
38	A	921	881	4.49
39	A	805	770	0.13
40	A	699	669	0.35
41	A	400	382	0.25
42	A	233	223	0.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.755	-1.312	0.000
C2	-0.141	-0.514	1.376
C3	-0.141	-0.514	-1.376
C4	-0.141	1.009	1.278
C5	-0.141	1.009	-1.278
C6	-0.811	1.522	0.000
H7	0.361	-0.850	2.290
H8	-1.169	-0.900	1.407
H9	0.361	-0.850	-2.290
H10	-1.169	-0.900	-1.407
H11	0.895	1.370	1.323
H12	-0.662	1.419	2.155
H13	0.895	1.370	-1.323
H14	-0.662	1.419	-2.155
H15	-0.806	2.619	0.000
H16	-1.869	1.217	0.000

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		1.8254	1.8254	2.7969	2.7969	3.2372	2.3684	2.4184	2.3684	2.4184	2.9935	3.7559	2.9935	3.7559	4.2293	3.6438
C2	1.8254		2.7526	1.5268	3.0607	2.5474	1.0951	1.0981	3.7153	2.9919	2.1511	2.1484	3.4509	4.0595	3.4864	2.8068
C3	1.8254	2.7526		3.0607	1.5268	2.5474	3.7153	2.9919	1.0951	1.0981	3.4509	4.0595	2.1511	2.1484	3.4864	2.8068
C4	2.7969	1.5268	3.0607		2.5564	1.5315	2.1756	2.1719	4.0545	3.4512	1.0979	1.0991	2.8228	3.4966	2.1605	2.1592
C5	2.7969	3.0607	1.5268	2.5564		1.5315	4.0545	3.4512	2.1756	2.1719	2.8228	3.4966	1.0979	1.0991	2.1605	2.1592
C6	3.2372	2.5474	2.5474	1.5315	1.5315		3.4991	2.8234	3.4991	2.8234	2.1640	2.1626	2.1640	2.1626	1.0972	1.1006
H7	2.3684	1.0951	3.7153	2.1756	4.0545	3.4991		1.7670	4.5791	4.0009	2.4800	2.4930	4.2736	5.0942	4.3176	3.8066
H8	2.4184	1.0981	2.9919	2.1719	3.4512	2.8234	1.7670		4.0009	2.8139	3.0689	2.4885	4.1064	4.2803	3.8069	2.6366
H9	2.3684	3.7153	1.0951	4.0545	2.1756	3.4991	4.5791	4.0009		1.7670	4.2736	5.0942	2.4800	2.4930	4.3176	3.8066
H10	2.4184	2.9919	1.0981	3.4512	2.1719	2.8234	4.0009	2.8139	1.7670		4.1064	4.2803	3.0689	2.4885	3.8069	2.6366
H11	2.9935	2.1511	3.4509	1.0979	2.8228	2.1640	2.4800	3.0689	4.2736	4.1064		1.7661	2.6454	3.8106	2.4907	3.0676
H12	3.7559	2.1484	4.0595	1.0991	3.4966	2.1626	2.4930	2.4885	5.0942	4.2803	1.7661		3.8106	4.3100	2.4708	2.4781
H13	2.9935	3.4509	2.1511	2.8228	1.0979	2.1640	4.2736	4.1064	2.4800	3.0689	2.6454	3.8106		1.7661	2.4907	3.0676
H14	3.7559	4.0595	2.1484	3.4966	1.0991	2.1626	5.0942	4.2803	2.4930	2.4885	3.8106	4.3100	1.7661		2.4708	2.4781
H15	4.2293	3.4864	3.4864	2.1605	2.1605	1.0972	4.3176	3.8069	4.3176	3.8069	2.4907	2.4708	2.4907	2.4708		1.7588
H16	3.6438	2.8068	2.8068	2.1592	2.1592	1.1006	3.8066	2.6366	3.8066	2.6366	3.0676	2.4781	3.0676	2.4781	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	36.990	S1	C5	H9	55.196
S1	C5	H16	93.764	S1	C6	C4	59.701
S1	C6	H10	46.415	S1	C6	H15	150.831
C2	C3	C5	86.316	C2	C3	H11	38.546
C2	C3	H13	88.572	C2	C4	C6	112.805
C2	C4	H12	108.707	C2	C4	H14	100.370
C3	C2	C4	86.316	C3	C2	H7	146.508
C3	C2	H8	91.600	C3	C5	H9	28.010
C3	C5	H16	97.713	C4	C2	H7	111.088
C4	C2	H8	110.613	C4	C6	H10	100.620
C4	C6	H15	109.438	C5	S1	C6	28.215
C5	C3	H11	53.473	C5	C3	H13	28.855
C6	C4	H12	109.493	C6	C4	H14	22.499
H7	C2	H8	107.354	H9	C5	H16	122.839
H10	C6	H15	149.117	H11	C3	H13	50.026
H12	C4	H14	131.989

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	S	0.095	-0.230
2	C	-0.475	-0.255
3	C	-0.475	-0.255
4	C	-0.309	0.016
5	C	-0.309	0.016
6	C	-0.310	-0.056
7	H	0.200	0.161
8	H	0.188	0.125
9	H	0.200	0.161
10	H	0.188	0.125
11	H	0.176	0.047
12	H	0.166	0.014
13	H	0.176	0.047
14	H	0.166	0.014
15	H	0.166	0.018
16	H	0.156	0.053

	x	y	z	Total
	-1.314	1.454	0.000	1.960
CHELPG
AIM
ESP	-1.371	1.401	0.000	1.960

<r²>	197.039
(<r²>)^1/2	14.037

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

using model chemistry: B3PW91/6-31G*

States and conformations

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