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	-586.078076
Energy at 298.15K	-586.090691
Nuclear repulsion energy	311.658307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3042	8.75
2	A	3717	3035	1.94
3	A	3711	3030	1.92
4	A	3607	2945	4.17
5	A	3601	2941	2.56
6	A	3590	2931	8.76
7	A	1841	1503	0.12
8	A	1822	1488	0.13
9	A	1818	1485	1.17
10	A	1689	1379	4.91
11	A	1642	1341	9.65
12	A	1509	1232	0.21
13	A	1483	1211	5.06
14	A	1289	1053	1.55
15	A	1224	999	0.19
16	A	1145	935	8.26
17	A	998	815	2.33
18	A	990	808	0.96
19	A	854	697	0.19
20	A	580	473	0.25
21	A	409	334	0.44
22	A	373	304	0.61
23	A	200	164	0.99
24	A	3719	3037	0.63
25	A	3710	3029	0.77
26	A	3602	2941	5.30
27	A	3589	2931	1.93
28	A	1827	1492	0.65
29	A	1815	1482	0.15
30	A	1705	1392	0.97
31	A	1658	1354	9.57
32	A	1594	1302	12.03
33	A	1527	1247	2.43
34	A	1407	1149	0.07
35	A	1324	1081	0.21
36	A	1292	1055	0.00
37	A	1134	926	0.13
38	A	1096	895	1.64
39	A	962	785	0.02
40	A	885	723	0.19
41	A	456	373	0.18
42	A	248	202	0.15

Atom	x (Å)	y (Å)	z (Å)
S1	-0.761	-1.308	0.000
C2	0.818	1.539	0.000
C3	0.141	1.011	1.284
C4	0.141	1.011	-1.284
C5	0.141	-0.533	1.354
C6	0.141	-0.533	-1.354
H7	0.790	2.627	0.000
H8	1.865	1.242	0.000
H9	1.171	-0.887	1.380
H10	1.171	-0.887	-1.380
H11	0.664	1.407	2.153
H12	0.664	1.407	-2.153
H13	-0.884	1.375	1.328
H14	-0.884	1.375	-1.328
H15	-0.330	-0.851	-2.282
H16	-0.330	-0.851	2.282

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2559	2.8005	2.8005	1.8022	1.8022	4.2298	3.6610	2.4117	2.4117	3.7472	3.7472	2.9965	2.9965	2.3667	2.3667
C2	3.2559		1.5451	1.5451	2.5665	2.5665	1.0881	1.0885	2.8130	2.8130	2.1624	2.1624	2.1654	2.1654	3.4978	3.4978
C3	2.8005	1.5451		2.5689	1.5460	3.0573	2.1637	2.1628	2.1615	3.4298	1.0888	3.4995	1.0884	2.8300	4.0503	2.1639
C4	2.8005	1.5451	2.5689		3.0573	1.5460	2.1637	2.1628	3.4298	2.1615	3.4995	1.0888	2.8300	1.0884	2.1639	4.0503
C5	1.8022	2.5665	1.5460	3.0573		2.7083	3.4987	2.8213	1.0895	2.9434	2.1628	4.0422	2.1662	3.4478	3.6798	1.0874
C6	1.8022	2.5665	3.0573	1.5460	2.7083		3.4987	2.8213	2.9434	1.0895	4.0422	2.1628	3.4478	2.1662	1.0874	3.6798
H7	4.2298	1.0881	2.1637	2.1637	3.4987	3.4987		1.7530	3.7938	3.7938	2.4775	2.4775	2.4769	2.4769	4.3074	4.3074
H8	3.6610	1.0885	2.1628	2.1628	2.8213	2.8213	1.7530		2.6303	2.6303	2.4707	2.4707	3.0565	3.0565	3.7954	3.7954
H9	2.4117	2.8130	2.1615	3.4298	1.0895	2.9434	3.7938	2.6303		2.7606	2.4728	4.2428	3.0563	4.0835	3.9577	1.7511
H10	2.4117	2.8130	3.4298	2.1615	2.9434	1.0895	3.7938	2.6303	2.7606		4.2428	2.4728	4.0835	3.0563	1.7511	3.9577
H11	3.7472	2.1624	1.0888	3.4995	2.1628	4.0422	2.4775	2.4707	2.4728	4.2428		4.3058	1.7548	3.8103	5.0747	2.4706
H12	3.7472	2.1624	3.4995	1.0888	4.0422	2.1628	2.4775	2.4707	4.2428	2.4728	4.3058		3.8103	1.7548	2.4706	5.0747
H13	2.9965	2.1654	1.0884	2.8300	2.1662	3.4478	2.4769	3.0565	3.0563	4.0835	1.7548	3.8103		2.6566	4.2770	2.4839
H14	2.9965	2.1654	2.8300	1.0884	3.4478	2.1662	2.4769	3.0565	4.0835	3.0563	3.8103	1.7548	2.6566		2.4839	4.2770
H15	2.3667	3.4978	4.0503	2.1639	3.6798	1.0874	4.3074	3.7954	3.9577	1.7511	5.0747	2.4706	4.2770	2.4839		4.5632
H16	2.3667	3.4978	2.1639	4.0503	1.0874	3.6798	4.3074	3.7954	1.7511	3.9577	2.4706	5.0747	2.4839	4.2770	4.5632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	113.310	S1	C5	H9	110.600
S1	C5	H16	107.381	S1	C6	C4	113.310
S1	C6	H10	110.600	S1	C6	H15	107.381
C2	C3	C5	112.255	C2	C3	H11	109.140
C2	C3	H13	109.402	C2	C4	C6	112.255
C2	C4	H12	109.140	C2	C4	H14	109.402
C3	C2	C4	112.463	C3	C2	H7	109.286
C3	C2	H8	109.186	C3	C5	H9	108.971
C3	C5	H16	109.275	C4	C2	H7	109.286
C4	C2	H8	109.186	C4	C6	H10	108.971
C4	C6	H15	109.275	C5	S1	C6	97.423
C5	C3	H11	109.111	C5	C3	H13	109.399
C6	C4	H12	109.111	C6	C4	H14	109.399
H7	C2	H8	107.297	H9	C5	H16	107.104
H10	C6	H15	107.104	H11	C3	H13	107.412
H12	C4	H14	107.412

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

using model chemistry: HF/STO-3G

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	0.144
2	C	-0.103
3	C	-0.102
4	C	-0.102
5	C	-0.195
6	C	-0.195
7	H	0.054
8	H	0.050
9	H	0.054
10	H	0.054
11	H	0.054
12	H	0.054
13	H	0.054
14	H	0.054
15	H	0.062
16	H	0.062

	x	y	z	Total
	0.675	0.683	0.000	0.960
CHELPG
AIM
ESP

	x	y	z
x	4.280	0.545	0.000
y	0.545	4.556	0.000
z	0.000	0.000	5.937

<r²>	195.315
(<r²>)^1/2	13.976

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

using model chemistry: HF/STO-3G

States and conformations

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